REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2g6h_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.366 176.300 0.110 0.000 0.893 299 R CA 0.000 56.163 56.100 0.105 0.000 0.921 299 R CB 0.000 30.357 30.300 0.094 0.000 0.687 300 F N 3.804 123.809 119.950 0.092 0.000 2.382 300 F HA 0.505 5.034 4.527 0.004 0.000 0.331 300 F C 0.468 176.321 175.800 0.088 0.000 1.121 300 F CA -0.327 57.744 58.000 0.117 0.000 1.183 300 F CB 0.854 39.894 39.000 0.065 0.000 1.207 300 F HN 0.215 nan 8.300 nan 0.000 0.555 301 L N 2.442 123.805 121.223 0.234 0.000 2.438 301 L HA 0.439 4.782 4.340 0.004 0.000 0.270 301 L C -0.785 176.163 176.870 0.131 0.000 0.972 301 L CA -0.837 54.053 54.840 0.084 0.000 0.831 301 L CB 2.224 44.195 42.059 -0.148 0.000 1.273 301 L HN 0.555 nan 8.230 nan 0.000 0.405 302 K N 2.639 123.097 120.400 0.097 0.000 2.164 302 K HA 0.734 5.056 4.320 0.004 0.000 0.258 302 K C -0.875 175.755 176.600 0.051 0.000 0.951 302 K CA -0.796 55.539 56.287 0.079 0.000 0.844 302 K CB 2.754 35.278 32.500 0.039 0.000 1.099 302 K HN 0.374 nan 8.250 nan 0.000 0.435 303 V N -0.981 118.943 119.914 0.016 0.000 2.604 303 V HA 0.567 4.689 4.120 0.004 0.000 0.305 303 V C -0.714 175.337 176.094 -0.071 0.000 1.043 303 V CA -0.934 61.368 62.300 0.004 0.000 0.888 303 V CB 1.593 33.426 31.823 0.016 0.000 0.995 303 V HN 0.774 nan 8.190 nan 0.000 0.429 304 K N 3.181 123.544 120.400 -0.061 0.000 2.259 304 K HA 0.450 4.772 4.320 0.004 0.000 0.249 304 K C -0.907 175.619 176.600 -0.123 0.000 0.942 304 K CA -0.719 55.447 56.287 -0.201 0.000 0.816 304 K CB 1.855 34.074 32.500 -0.468 0.000 1.155 304 K HN 0.897 nan 8.250 nan 0.000 0.428 305 N N 4.029 122.652 118.700 -0.127 0.000 2.485 305 N HA 0.086 4.829 4.740 0.004 0.000 0.243 305 N C -0.301 175.213 175.510 0.008 0.000 0.987 305 N CA -0.347 52.734 53.050 0.051 0.000 0.940 305 N CB 0.390 38.909 38.487 0.053 0.000 1.122 305 N HN 0.645 nan 8.380 nan 0.000 0.509 306 W N 2.045 123.421 121.300 0.127 0.000 2.848 306 W HA 0.064 4.726 4.660 0.003 0.000 0.241 306 W C 1.906 178.489 176.519 0.107 0.000 1.289 306 W CA -0.043 57.375 57.345 0.121 0.000 1.396 306 W CB 0.214 29.764 29.460 0.149 0.000 1.138 306 W HN 0.647 nan 8.180 nan 0.000 0.677 307 E N -0.508 119.835 120.200 0.238 0.000 2.340 307 E HA -0.075 4.277 4.350 0.004 0.000 0.198 307 E C 1.790 178.409 176.600 0.032 0.000 0.961 307 E CA 1.482 57.925 56.400 0.072 0.000 0.905 307 E CB 0.257 29.924 29.700 -0.054 0.000 0.884 307 E HN 0.197 nan 8.360 nan 0.000 0.491 308 T N -2.953 111.618 114.554 0.028 0.000 3.043 308 T HA 0.141 4.494 4.350 0.004 0.000 0.272 308 T C 0.335 175.009 174.700 -0.043 0.000 0.990 308 T CA 0.228 62.324 62.100 -0.006 0.000 0.897 308 T CB 0.417 69.283 68.868 -0.003 0.000 1.111 308 T HN -0.026 nan 8.240 nan 0.000 0.529 309 D N 0.323 120.675 120.400 -0.079 0.000 3.006 309 D HA -0.131 4.512 4.640 0.004 0.000 0.208 309 D C -0.005 176.207 176.300 -0.147 0.000 1.116 309 D CA 0.618 54.528 54.000 -0.150 0.000 0.998 309 D CB -1.780 38.953 40.800 -0.111 0.000 1.124 309 D HN 0.470 nan 8.370 nan 0.000 0.413 310 V N 0.950 120.799 119.914 -0.109 0.000 2.529 310 V HA 0.151 4.274 4.120 0.004 0.000 0.292 310 V C 0.939 176.951 176.094 -0.137 0.000 1.028 310 V CA -0.015 62.224 62.300 -0.102 0.000 1.074 310 V CB 1.561 33.338 31.823 -0.077 0.000 0.958 310 V HN -0.062 nan 8.190 nan 0.000 0.481 311 V N 6.864 126.701 119.914 -0.129 0.000 2.581 311 V HA 0.561 4.684 4.120 0.004 0.000 0.303 311 V C -0.112 175.909 176.094 -0.123 0.000 1.041 311 V CA -0.572 61.647 62.300 -0.135 0.000 0.907 311 V CB 1.786 33.538 31.823 -0.118 0.000 0.994 311 V HN 0.634 nan 8.190 nan 0.000 0.442 312 L N 2.872 124.000 121.223 -0.159 0.000 2.354 312 L HA 0.702 5.045 4.340 0.004 0.000 0.264 312 L C -0.239 176.642 176.870 0.017 0.000 1.008 312 L CA -0.467 54.273 54.840 -0.167 0.000 0.819 312 L CB 2.634 44.328 42.059 -0.609 0.000 1.339 312 L HN 0.558 nan 8.230 nan 0.000 0.420 313 T N -0.159 114.516 114.554 0.201 0.000 2.779 313 T HA 0.250 4.602 4.350 0.004 0.000 0.280 313 T C -0.919 174.033 174.700 0.419 0.000 0.987 313 T CA -0.494 61.782 62.100 0.293 0.000 0.966 313 T CB 1.630 70.660 68.868 0.269 0.000 0.933 313 T HN 0.451 nan 8.240 nan 0.000 0.442 314 D N 2.096 122.718 120.400 0.371 0.000 2.303 314 D HA 0.263 4.906 4.640 0.004 0.000 0.236 314 D C 0.758 177.171 176.300 0.188 0.000 1.068 314 D CA -0.411 53.738 54.000 0.248 0.000 0.830 314 D CB 1.704 42.673 40.800 0.283 0.000 1.109 314 D HN 0.642 nan 8.370 nan 0.000 0.496 315 T N 1.011 115.563 114.554 -0.004 0.000 2.955 315 T HA -0.037 4.316 4.350 0.004 0.000 0.251 315 T C 1.876 176.372 174.700 -0.341 0.000 1.002 315 T CA -0.211 61.740 62.100 -0.248 0.000 0.970 315 T CB 0.033 68.693 68.868 -0.346 0.000 1.091 315 T HN 0.247 nan 8.240 nan 0.000 0.495 316 L N 3.364 124.463 121.223 -0.206 0.000 2.127 316 L HA -0.141 4.201 4.340 0.004 0.000 0.211 316 L C 2.592 179.227 176.870 -0.393 0.000 1.089 316 L CA 2.109 56.821 54.840 -0.214 0.000 0.757 316 L CB -0.988 41.025 42.059 -0.077 0.000 0.899 316 L HN 0.613 nan 8.230 nan 0.000 0.434 317 H N -1.117 117.548 119.070 -0.675 0.000 2.489 317 H HA -0.170 4.388 4.556 0.004 0.000 0.295 317 H C 1.988 176.971 175.328 -0.575 0.000 1.082 317 H CA 1.617 56.948 56.048 -1.195 0.000 1.295 317 H CB -0.802 28.304 29.762 -1.092 0.000 1.380 317 H HN 0.456 nan 8.280 nan 0.000 0.548 318 L N 0.527 121.133 121.223 -1.028 0.000 2.131 318 L HA -0.123 4.220 4.340 0.004 0.000 0.210 318 L C 2.093 178.743 176.870 -0.367 0.000 1.092 318 L CA 1.146 55.577 54.840 -0.682 0.000 0.759 318 L CB -0.252 41.438 42.059 -0.615 0.000 0.903 318 L HN 0.097 nan 8.230 nan 0.000 0.435 319 K N -0.138 120.076 120.400 -0.311 0.000 2.487 319 K HA 0.090 4.412 4.320 0.004 0.000 0.192 319 K C 0.800 177.326 176.600 -0.123 0.000 1.027 319 K CA 0.094 56.275 56.287 -0.177 0.000 1.054 319 K CB -0.009 32.411 32.500 -0.134 0.000 0.824 319 K HN 0.086 nan 8.250 nan 0.000 0.510 320 S N 1.352 116.954 115.700 -0.163 0.000 2.510 320 S HA 0.089 4.562 4.470 0.004 0.000 0.279 320 S C 1.193 175.767 174.600 -0.044 0.000 1.284 320 S CA -0.047 58.113 58.200 -0.066 0.000 1.059 320 S CB 0.634 63.787 63.200 -0.079 0.000 0.901 320 S HN 0.452 nan 8.310 nan 0.000 0.491 321 T N 3.873 118.421 114.554 -0.010 0.000 3.071 321 T HA 0.298 4.651 4.350 0.004 0.000 0.239 321 T C 0.954 175.656 174.700 0.003 0.000 0.997 321 T CA -0.267 61.828 62.100 -0.009 0.000 1.134 321 T CB -0.561 68.304 68.868 -0.005 0.000 0.928 321 T HN 0.516 nan 8.240 nan 0.000 0.453 322 L N 1.933 123.164 121.223 0.013 0.000 2.483 322 L HA 0.258 4.601 4.340 0.004 0.000 0.277 322 L C 0.589 177.471 176.870 0.020 0.000 1.248 322 L CA -0.075 54.773 54.840 0.013 0.000 0.825 322 L CB 0.084 42.149 42.059 0.009 0.000 1.096 322 L HN 0.352 nan 8.230 nan 0.000 0.512 323 E N -0.550 119.659 120.200 0.015 0.000 2.280 323 E HA 0.143 4.495 4.350 0.004 0.000 0.264 323 E C 0.475 177.090 176.600 0.024 0.000 1.064 323 E CA 0.081 56.492 56.400 0.019 0.000 0.900 323 E CB 1.297 31.005 29.700 0.013 0.000 1.123 323 E HN 0.730 nan 8.360 nan 0.000 0.418 324 T N -2.236 112.336 114.554 0.030 0.000 3.034 324 T HA 0.263 4.616 4.350 0.004 0.000 0.248 324 T C 1.334 176.050 174.700 0.028 0.000 1.040 324 T CA 0.480 62.599 62.100 0.033 0.000 1.107 324 T CB 0.343 69.239 68.868 0.047 0.000 0.932 324 T HN 0.745 nan 8.240 nan 0.000 0.474 325 G N 0.314 109.130 108.800 0.026 0.000 2.253 325 G HA2 -0.182 3.781 3.960 0.004 0.000 0.209 325 G HA3 -0.182 3.781 3.960 0.004 0.000 0.209 325 G C 0.239 175.157 174.900 0.029 0.000 0.997 325 G CA -0.244 44.873 45.100 0.029 0.000 0.640 325 G HN 0.745 nan 8.290 nan 0.000 0.496 326 C N 1.479 120.795 119.300 0.028 0.000 2.362 326 C HA 0.945 5.407 4.460 0.004 0.000 0.363 326 C C 1.011 176.009 174.990 0.012 0.000 1.220 326 C CA 0.547 59.580 59.018 0.026 0.000 2.379 326 C CB 1.052 28.809 27.740 0.028 0.000 2.351 326 C HN 0.977 nan 8.230 nan 0.000 0.582 327 T N -1.480 113.078 114.554 0.006 0.000 2.716 327 T HA 0.411 4.764 4.350 0.004 0.000 0.286 327 T C 0.154 174.827 174.700 -0.044 0.000 1.052 327 T CA -0.426 61.657 62.100 -0.029 0.000 1.024 327 T CB 1.062 69.913 68.868 -0.030 0.000 1.349 327 T HN 0.455 nan 8.240 nan 0.000 0.525 328 E N -0.544 119.575 120.200 -0.135 0.000 2.418 328 E HA 0.083 4.435 4.350 0.004 0.000 0.197 328 E C 1.314 177.904 176.600 -0.016 0.000 1.026 328 E CA 1.078 57.404 56.400 -0.123 0.000 0.862 328 E CB -0.345 29.221 29.700 -0.224 0.000 0.799 328 E HN 0.796 nan 8.360 nan 0.000 0.518 329 H N -1.263 117.812 119.070 0.009 0.000 2.654 329 H HA 0.406 4.964 4.556 0.004 0.000 0.264 329 H C 0.169 175.501 175.328 0.007 0.000 0.954 329 H CA -0.201 55.852 56.048 0.007 0.000 1.199 329 H CB 1.427 31.193 29.762 0.008 0.000 1.446 329 H HN 0.007 nan 8.280 nan 0.000 0.516 330 I N 0.414 121.053 120.570 0.116 0.000 2.722 330 I HA 0.214 4.386 4.170 0.004 0.000 0.292 330 I C -1.476 174.668 176.117 0.046 0.000 1.267 330 I CA -0.909 60.434 61.300 0.071 0.000 1.036 330 I CB 2.007 40.048 38.000 0.068 0.000 1.281 330 I HN 0.069 nan 8.210 nan 0.000 0.423 331 C N 7.845 127.166 119.300 0.035 0.000 2.295 331 C HA 0.542 5.005 4.460 0.004 0.000 0.331 331 C C 0.789 175.800 174.990 0.035 0.000 1.280 331 C CA -0.513 58.522 59.018 0.029 0.000 1.746 331 C CB 0.534 28.283 27.740 0.016 0.000 2.328 331 C HN 0.820 nan 8.230 nan 0.000 0.521 332 M N 4.943 124.568 119.600 0.041 0.000 2.673 332 M HA 0.190 4.673 4.480 0.004 0.000 0.334 332 M C 1.800 178.138 176.300 0.063 0.000 1.211 332 M CA 0.064 55.394 55.300 0.050 0.000 0.962 332 M CB -0.122 32.507 32.600 0.049 0.000 1.343 332 M HN 1.004 nan 8.290 nan 0.000 0.511 333 G N 1.513 110.349 108.800 0.060 0.000 2.485 333 G HA2 -0.233 3.729 3.960 0.004 0.000 0.221 333 G HA3 -0.233 3.729 3.960 0.004 0.000 0.221 333 G C 1.396 176.368 174.900 0.120 0.000 1.115 333 G CA 1.583 46.731 45.100 0.080 0.000 0.751 333 G HN 0.589 nan 8.290 nan 0.000 0.567 334 S N -0.496 115.271 115.700 0.112 0.000 2.572 334 S HA 0.402 4.875 4.470 0.004 0.000 0.228 334 S C 0.528 175.216 174.600 0.146 0.000 0.963 334 S CA -0.669 57.618 58.200 0.145 0.000 0.939 334 S CB 0.159 63.427 63.200 0.113 0.000 0.804 334 S HN 0.021 nan 8.310 nan 0.000 0.480 335 I N 2.480 123.126 120.570 0.127 0.000 2.416 335 I HA 0.239 4.411 4.170 0.004 0.000 0.288 335 I C 1.463 177.677 176.117 0.162 0.000 1.051 335 I CA -0.209 61.164 61.300 0.121 0.000 1.375 335 I CB 0.786 38.839 38.000 0.089 0.000 1.407 335 I HN 0.300 nan 8.210 nan 0.000 0.516 336 M N 7.233 126.942 119.600 0.181 0.000 2.065 336 M HA -0.091 4.391 4.480 0.004 0.000 0.259 336 M C 0.358 176.790 176.300 0.220 0.000 1.069 336 M CA 2.165 57.609 55.300 0.239 0.000 1.110 336 M CB 0.083 32.795 32.600 0.187 0.000 1.328 336 M HN 0.467 nan 8.290 nan 0.000 0.405 337 L N 0.222 121.537 121.223 0.153 0.000 2.433 337 L HA 0.451 4.793 4.340 0.004 0.000 0.256 337 L C -2.167 174.768 176.870 0.108 0.000 1.063 337 L CA -1.918 53.021 54.840 0.166 0.000 0.922 337 L CB -0.036 42.089 42.059 0.110 0.000 1.238 337 L HN 0.074 nan 8.230 nan 0.000 0.466 349 R N 3.072 123.573 120.500 0.001 0.000 2.637 349 R HA 0.652 4.994 4.340 0.004 0.000 0.269 349 R C -0.089 176.223 176.300 0.021 0.000 1.089 349 R CA -0.156 55.950 56.100 0.010 0.000 1.177 349 R CB 1.242 31.549 30.300 0.011 0.000 1.091 349 R HN 0.767 nan 8.270 nan 0.000 0.540 350 T N 1.274 115.845 114.554 0.027 0.000 2.895 350 T HA 0.180 4.532 4.350 0.004 0.000 0.283 350 T C 1.024 175.752 174.700 0.047 0.000 1.014 350 T CA -0.773 61.346 62.100 0.032 0.000 1.037 350 T CB 1.690 70.574 68.868 0.026 0.000 1.006 350 T HN 0.417 nan 8.240 nan 0.000 0.468 351 K N 1.111 121.539 120.400 0.047 0.000 2.089 351 K HA -0.231 4.091 4.320 0.004 0.000 0.210 351 K C 1.761 178.403 176.600 0.069 0.000 1.048 351 K CA 1.945 58.269 56.287 0.062 0.000 0.926 351 K CB -0.141 32.384 32.500 0.041 0.000 0.714 351 K HN 0.623 nan 8.250 nan 0.000 0.448 352 D N 1.288 121.717 120.400 0.048 0.000 2.126 352 D HA -0.220 4.422 4.640 0.004 0.000 0.190 352 D C 2.021 178.358 176.300 0.062 0.000 1.001 352 D CA 1.912 55.939 54.000 0.046 0.000 0.841 352 D CB 0.020 40.838 40.800 0.030 0.000 0.949 352 D HN 0.365 nan 8.370 nan 0.000 0.446 353 Q N -0.770 119.064 119.800 0.055 0.000 2.398 353 Q HA -0.011 4.332 4.340 0.004 0.000 0.204 353 Q C 2.153 178.192 176.000 0.065 0.000 0.932 353 Q CA 0.173 56.008 55.803 0.053 0.000 0.916 353 Q CB -0.154 28.606 28.738 0.036 0.000 1.024 353 Q HN 0.344 nan 8.270 nan 0.000 0.504 354 L N 0.559 121.832 121.223 0.084 0.000 2.007 354 L HA -0.013 4.330 4.340 0.004 0.000 0.205 354 L C 2.180 179.101 176.870 0.085 0.000 1.073 354 L CA 1.553 56.451 54.840 0.097 0.000 0.744 354 L CB -0.848 41.286 42.059 0.126 0.000 0.898 354 L HN 0.157 nan 8.230 nan 0.000 0.435 355 F N 1.726 121.668 119.950 -0.014 0.000 2.120 355 F HA -0.148 4.381 4.527 0.004 0.000 0.300 355 F C -0.544 175.241 175.800 -0.025 0.000 1.095 355 F CA 2.073 60.039 58.000 -0.056 0.000 1.249 355 F CB -1.539 37.425 39.000 -0.060 0.000 0.995 355 F HN 0.201 nan 8.300 nan 0.000 0.480 356 P HA -0.212 nan 4.420 nan 0.000 0.215 356 P C 2.092 179.345 177.300 -0.078 0.000 1.153 356 P CA 1.837 64.933 63.100 -0.007 0.000 0.853 356 P CB -0.280 31.459 31.700 0.065 0.000 0.788 357 L N -0.663 120.538 121.223 -0.036 0.000 2.046 357 L HA -0.133 4.210 4.340 0.004 0.000 0.208 357 L C 2.849 179.717 176.870 -0.003 0.000 1.077 357 L CA 1.592 56.433 54.840 0.001 0.000 0.747 357 L CB -1.248 40.828 42.059 0.029 0.000 0.896 357 L HN -0.046 nan 8.230 nan 0.000 0.432 358 A N 0.281 123.026 122.820 -0.125 0.000 1.877 358 A HA -0.253 4.070 4.320 0.004 0.000 0.216 358 A C 2.407 179.855 177.584 -0.227 0.000 1.186 358 A CA 1.980 53.908 52.037 -0.181 0.000 0.620 358 A CB -0.440 18.193 19.000 -0.611 0.000 0.822 358 A HN 0.331 nan 8.150 nan 0.000 0.443 359 K N 0.017 120.117 120.400 -0.499 0.000 2.057 359 K HA -0.197 4.125 4.320 0.004 0.000 0.207 359 K C 1.876 178.437 176.600 -0.065 0.000 1.049 359 K CA 1.693 57.772 56.287 -0.348 0.000 0.931 359 K CB -0.219 32.044 32.500 -0.396 0.000 0.714 359 K HN 0.645 nan 8.250 nan 0.000 0.440 360 E N -0.123 120.066 120.200 -0.019 0.000 2.058 360 E HA -0.226 4.126 4.350 0.004 0.000 0.194 360 E C 1.930 178.586 176.600 0.092 0.000 0.997 360 E CA 1.408 57.838 56.400 0.050 0.000 0.801 360 E CB -0.318 29.415 29.700 0.054 0.000 0.746 360 E HN 0.325 nan 8.360 nan 0.000 0.450 361 F N 1.849 121.808 119.950 0.015 0.000 2.075 361 F HA -0.161 4.369 4.527 0.004 0.000 0.297 361 F C 2.022 177.875 175.800 0.089 0.000 1.113 361 F CA 1.363 59.402 58.000 0.065 0.000 1.218 361 F CB -0.341 38.706 39.000 0.078 0.000 0.984 361 F HN -0.119 nan 8.300 nan 0.000 0.472 362 L N 0.062 121.209 121.223 -0.127 0.000 2.079 362 L HA -0.241 4.101 4.340 0.004 0.000 0.210 362 L C 2.143 178.992 176.870 -0.034 0.000 1.081 362 L CA 1.451 56.241 54.840 -0.084 0.000 0.752 362 L CB -0.916 41.220 42.059 0.128 0.000 0.896 362 L HN 0.130 nan 8.230 nan 0.000 0.433 363 D N -0.230 120.192 120.400 0.037 0.000 2.117 363 D HA -0.186 4.457 4.640 0.004 0.000 0.197 363 D C 2.339 178.656 176.300 0.028 0.000 0.987 363 D CA 1.139 55.232 54.000 0.155 0.000 0.829 363 D CB -0.119 40.852 40.800 0.286 0.000 0.961 363 D HN 0.385 nan 8.370 nan 0.000 0.460 364 Q N -0.860 118.883 119.800 -0.096 0.000 2.079 364 Q HA -0.170 4.173 4.340 0.004 0.000 0.200 364 Q C 2.011 177.791 176.000 -0.367 0.000 0.974 364 Q CA 0.969 56.682 55.803 -0.150 0.000 0.840 364 Q CB -0.222 28.477 28.738 -0.064 0.000 0.898 364 Q HN 0.375 nan 8.270 nan 0.000 0.430 365 Y N -0.011 119.810 120.300 -0.798 0.000 2.114 365 Y HA -0.304 4.248 4.550 0.004 0.000 0.284 365 Y C 1.675 177.078 175.900 -0.829 0.000 1.143 365 Y CA 1.595 58.945 58.100 -1.250 0.000 1.135 365 Y CB -0.487 37.168 38.460 -1.342 0.000 0.980 365 Y HN 0.089 nan 8.280 nan 0.000 0.499 366 Y N -0.187 119.656 120.300 -0.762 0.000 2.274 366 Y HA -0.208 4.344 4.550 0.004 0.000 0.290 366 Y C 2.794 178.434 175.900 -0.432 0.000 1.145 366 Y CA 1.746 59.414 58.100 -0.719 0.000 1.203 366 Y CB -0.493 37.424 38.460 -0.904 0.000 0.984 366 Y HN 0.108 nan 8.280 nan 0.000 0.533 367 S N -0.626 114.987 115.700 -0.145 0.000 2.368 367 S HA -0.218 4.254 4.470 0.004 0.000 0.224 367 S C 2.280 176.769 174.600 -0.184 0.000 1.029 367 S CA 1.381 59.531 58.200 -0.084 0.000 0.988 367 S CB -0.640 62.482 63.200 -0.129 0.000 0.838 367 S HN 0.648 nan 8.310 nan 0.000 0.462 368 S N 2.598 118.122 115.700 -0.293 0.000 2.400 368 S HA -0.093 4.379 4.470 0.004 0.000 0.232 368 S C 1.656 176.111 174.600 -0.242 0.000 1.025 368 S CA 1.251 59.325 58.200 -0.210 0.000 0.993 368 S CB -0.881 62.226 63.200 -0.156 0.000 0.808 368 S HN 0.736 nan 8.310 nan 0.000 0.478 369 I N -2.974 117.336 120.570 -0.433 0.000 3.861 369 I HA 0.368 4.540 4.170 0.004 0.000 0.329 369 I C -0.346 175.651 176.117 -0.199 0.000 1.321 369 I CA -0.464 60.627 61.300 -0.349 0.000 1.126 369 I CB -0.199 37.466 38.000 -0.559 0.000 1.018 369 I HN -0.110 nan 8.210 nan 0.000 0.407 370 K N 2.232 122.548 120.400 -0.140 0.000 3.150 370 K HA -0.145 4.177 4.320 0.004 0.000 0.267 370 K C -0.126 176.469 176.600 -0.009 0.000 1.028 370 K CA 0.453 56.709 56.287 -0.051 0.000 0.753 370 K CB -1.630 30.846 32.500 -0.039 0.000 1.288 370 K HN 0.590 nan 8.250 nan 0.000 0.473 371 R N -0.274 120.237 120.500 0.019 0.000 2.615 371 R HA 0.168 4.510 4.340 0.004 0.000 0.448 371 R C -0.023 176.369 176.300 0.153 0.000 1.009 371 R CA -0.499 55.657 56.100 0.093 0.000 1.111 371 R CB -0.035 30.345 30.300 0.133 0.000 1.461 371 R HN 0.148 nan 8.270 nan 0.000 0.587 372 F N 1.352 121.312 119.950 0.017 0.000 2.578 372 F HA 0.264 4.794 4.527 0.004 0.000 0.376 372 F C 1.481 177.374 175.800 0.155 0.000 1.085 372 F CA 1.884 59.929 58.000 0.076 0.000 1.260 372 F CB 0.731 39.739 39.000 0.013 0.000 1.095 372 F HN 0.556 nan 8.300 nan 0.000 0.573 373 G N 3.087 111.685 108.800 -0.336 0.000 2.184 373 G HA2 -0.316 3.646 3.960 0.004 0.000 0.264 373 G HA3 -0.316 3.646 3.960 0.004 0.000 0.264 373 G C 0.409 175.203 174.900 -0.177 0.000 0.975 373 G CA 0.420 45.314 45.100 -0.345 0.000 0.642 373 G HN 1.170 nan 8.290 nan 0.000 0.536 374 S N -0.522 115.127 115.700 -0.084 0.000 2.606 374 S HA 0.421 4.894 4.470 0.004 0.000 0.257 374 S C 1.402 175.931 174.600 -0.119 0.000 1.327 374 S CA 0.718 58.882 58.200 -0.060 0.000 0.984 374 S CB 1.377 64.581 63.200 0.006 0.000 0.941 374 S HN 0.521 nan 8.310 nan 0.000 0.576 375 K N 0.188 120.540 120.400 -0.080 0.000 2.103 375 K HA -0.015 4.307 4.320 0.004 0.000 0.204 375 K C 2.235 178.776 176.600 -0.098 0.000 1.052 375 K CA 1.010 57.242 56.287 -0.092 0.000 0.945 375 K CB -0.839 31.629 32.500 -0.053 0.000 0.722 375 K HN 0.728 nan 8.250 nan 0.000 0.443 376 A N 0.621 123.409 122.820 -0.054 0.000 1.933 376 A HA -0.229 4.093 4.320 0.004 0.000 0.218 376 A C 2.018 179.480 177.584 -0.202 0.000 1.175 376 A CA 1.739 53.767 52.037 -0.016 0.000 0.628 376 A CB -0.900 18.177 19.000 0.127 0.000 0.814 376 A HN 0.625 nan 8.150 nan 0.000 0.444 377 H N -1.322 117.366 119.070 -0.636 0.000 2.299 377 H HA -0.110 4.449 4.556 0.004 0.000 0.302 377 H C 2.088 177.025 175.328 -0.651 0.000 1.078 377 H CA 1.457 56.739 56.048 -1.276 0.000 1.323 377 H CB -0.088 29.033 29.762 -1.068 0.000 1.381 377 H HN 0.314 nan 8.280 nan 0.000 0.498 378 M N 1.007 120.324 119.600 -0.472 0.000 2.108 378 M HA -0.166 4.317 4.480 0.004 0.000 0.261 378 M C 1.681 177.853 176.300 -0.214 0.000 1.066 378 M CA 1.233 56.298 55.300 -0.393 0.000 1.107 378 M CB -0.815 31.603 32.600 -0.303 0.000 1.356 378 M HN 0.367 nan 8.290 nan 0.000 0.406 379 D N -0.356 119.954 120.400 -0.151 0.000 2.144 379 D HA -0.152 4.491 4.640 0.004 0.000 0.199 379 D C 2.087 178.366 176.300 -0.035 0.000 0.984 379 D CA 1.052 55.008 54.000 -0.074 0.000 0.834 379 D CB -0.331 40.445 40.800 -0.040 0.000 0.955 379 D HN 0.164 nan 8.370 nan 0.000 0.465 380 R N 0.851 121.329 120.500 -0.037 0.000 2.073 380 R HA -0.025 4.318 4.340 0.004 0.000 0.234 380 R C 2.296 178.626 176.300 0.049 0.000 1.134 380 R CA 0.954 57.083 56.100 0.049 0.000 0.952 380 R CB -0.866 29.514 30.300 0.134 0.000 0.850 380 R HN 0.182 nan 8.270 nan 0.000 0.433 381 L N 0.212 121.437 121.223 0.002 0.000 2.042 381 L HA -0.162 4.180 4.340 0.004 0.000 0.210 381 L C 2.464 179.416 176.870 0.137 0.000 1.076 381 L CA 1.790 56.674 54.840 0.073 0.000 0.749 381 L CB -0.569 41.492 42.059 0.002 0.000 0.893 381 L HN 0.244 nan 8.230 nan 0.000 0.432 382 E N 0.521 120.736 120.200 0.025 0.000 2.051 382 E HA -0.276 4.076 4.350 0.004 0.000 0.192 382 E C 2.026 178.635 176.600 0.015 0.000 0.991 382 E CA 1.653 58.049 56.400 -0.007 0.000 0.799 382 E CB -0.082 29.593 29.700 -0.042 0.000 0.748 382 E HN 0.397 nan 8.360 nan 0.000 0.449 383 E N -0.524 119.695 120.200 0.032 0.000 2.058 383 E HA -0.178 4.174 4.350 0.004 0.000 0.194 383 E C 2.043 178.685 176.600 0.070 0.000 0.997 383 E CA 1.696 58.124 56.400 0.047 0.000 0.801 383 E CB 0.004 29.740 29.700 0.060 0.000 0.746 383 E HN 0.197 nan 8.360 nan 0.000 0.450 384 V N 1.602 121.570 119.914 0.089 0.000 2.343 384 V HA -0.284 3.838 4.120 0.004 0.000 0.247 384 V C 2.341 178.509 176.094 0.122 0.000 1.051 384 V CA 2.126 64.461 62.300 0.058 0.000 1.036 384 V CB -0.906 30.850 31.823 -0.113 0.000 0.654 384 V HN 0.428 nan 8.190 nan 0.000 0.451 385 N N 0.045 118.881 118.700 0.227 0.000 2.036 385 N HA -0.263 4.480 4.740 0.004 0.000 0.195 385 N C 1.948 177.416 175.510 -0.071 0.000 1.037 385 N CA 1.686 54.715 53.050 -0.035 0.000 0.855 385 N CB -0.040 38.212 38.487 -0.392 0.000 1.033 385 N HN 0.490 nan 8.380 nan 0.000 0.423 386 K N 0.684 121.060 120.400 -0.040 0.000 2.026 386 K HA -0.189 4.133 4.320 0.004 0.000 0.208 386 K C 2.051 178.657 176.600 0.009 0.000 1.048 386 K CA 1.327 57.597 56.287 -0.029 0.000 0.929 386 K CB -0.191 32.300 32.500 -0.017 0.000 0.713 386 K HN 0.309 nan 8.250 nan 0.000 0.439 387 E N 1.052 121.279 120.200 0.046 0.000 2.085 387 E HA -0.205 4.148 4.350 0.004 0.000 0.194 387 E C 2.011 178.664 176.600 0.089 0.000 0.994 387 E CA 1.100 57.546 56.400 0.077 0.000 0.801 387 E CB -0.010 29.764 29.700 0.123 0.000 0.743 387 E HN 0.242 nan 8.360 nan 0.000 0.453 388 I N 0.728 121.358 120.570 0.100 0.000 2.142 388 I HA -0.276 3.896 4.170 0.004 0.000 0.240 388 I C 2.645 178.797 176.117 0.059 0.000 1.078 388 I CA 1.596 62.962 61.300 0.111 0.000 1.343 388 I CB -0.287 37.796 38.000 0.138 0.000 1.046 388 I HN 0.238 nan 8.210 nan 0.000 0.405 389 E N 0.241 120.450 120.200 0.016 0.000 2.153 389 E HA -0.248 4.104 4.350 0.004 0.000 0.194 389 E C 2.223 178.826 176.600 0.004 0.000 0.988 389 E CA 1.555 57.951 56.400 -0.008 0.000 0.811 389 E CB 0.010 29.682 29.700 -0.047 0.000 0.746 389 E HN 0.312 nan 8.360 nan 0.000 0.466 390 S N -1.081 114.627 115.700 0.013 0.000 2.377 390 S HA -0.087 4.386 4.470 0.004 0.000 0.223 390 S C 1.907 176.521 174.600 0.024 0.000 1.030 390 S CA 1.658 59.867 58.200 0.016 0.000 0.970 390 S CB -0.128 63.083 63.200 0.019 0.000 0.830 390 S HN 0.506 nan 8.310 nan 0.000 0.473 391 T N -3.254 111.323 114.554 0.039 0.000 3.043 391 T HA 0.394 4.746 4.350 0.004 0.000 0.272 391 T C 0.608 175.333 174.700 0.043 0.000 0.990 391 T CA 0.768 62.891 62.100 0.038 0.000 0.897 391 T CB 0.079 68.974 68.868 0.045 0.000 1.111 391 T HN 0.237 nan 8.240 nan 0.000 0.529 392 S N -0.491 115.240 115.700 0.052 0.000 2.929 392 S HA -0.157 4.315 4.470 0.004 0.000 0.271 392 S C 0.330 174.979 174.600 0.082 0.000 1.295 392 S CA 1.534 59.767 58.200 0.056 0.000 1.277 392 S CB -2.003 61.218 63.200 0.035 0.000 1.557 392 S HN 1.009 nan 8.310 nan 0.000 0.666 393 T N -0.886 113.735 114.554 0.111 0.000 2.626 393 T HA 0.696 5.049 4.350 0.004 0.000 0.299 393 T C -2.050 172.814 174.700 0.273 0.000 1.181 393 T CA 0.011 62.204 62.100 0.155 0.000 1.053 393 T CB 1.464 70.356 68.868 0.040 0.000 1.566 393 T HN 0.793 nan 8.240 nan 0.000 0.486 394 Y N -0.553 119.753 120.300 0.010 0.000 2.702 394 Y HA 0.749 5.301 4.550 0.004 0.000 0.336 394 Y C -1.665 174.247 175.900 0.020 0.000 1.203 394 Y CA -1.261 56.856 58.100 0.029 0.000 1.072 394 Y CB 0.917 39.411 38.460 0.058 0.000 1.327 394 Y HN 0.369 nan 8.280 nan 0.000 0.456 395 Q N 2.768 122.571 119.800 0.004 0.000 2.282 395 Q HA 0.500 4.843 4.340 0.004 0.000 0.260 395 Q C -0.867 175.123 176.000 -0.017 0.000 0.964 395 Q CA -0.778 54.980 55.803 -0.075 0.000 0.880 395 Q CB 2.678 31.422 28.738 0.010 0.000 1.286 395 Q HN 0.808 nan 8.270 nan 0.000 0.445 396 L N 1.974 123.150 121.223 -0.079 0.000 2.395 396 L HA 0.268 4.610 4.340 0.004 0.000 0.269 396 L C 0.835 177.714 176.870 0.016 0.000 1.133 396 L CA -0.537 54.306 54.840 0.006 0.000 0.812 396 L CB 0.386 42.421 42.059 -0.039 0.000 1.125 396 L HN 0.206 nan 8.230 nan 0.000 0.452 397 K N 1.236 121.649 120.400 0.022 0.000 2.138 397 K HA 0.057 4.379 4.320 0.004 0.000 0.251 397 K C 0.414 176.989 176.600 -0.042 0.000 1.015 397 K CA -0.346 55.939 56.287 -0.003 0.000 0.917 397 K CB 0.683 33.177 32.500 -0.010 0.000 1.021 397 K HN 0.452 nan 8.250 nan 0.000 0.485 398 D N 0.556 120.936 120.400 -0.034 0.000 2.123 398 D HA -0.158 4.484 4.640 0.004 0.000 0.196 398 D C 1.697 177.966 176.300 -0.051 0.000 0.992 398 D CA 2.116 56.088 54.000 -0.046 0.000 0.833 398 D CB -0.243 40.540 40.800 -0.028 0.000 0.954 398 D HN 0.738 nan 8.370 nan 0.000 0.455 399 T N -1.032 113.493 114.554 -0.049 0.000 2.746 399 T HA -0.149 4.203 4.350 0.004 0.000 0.267 399 T C 1.769 176.400 174.700 -0.115 0.000 1.039 399 T CA 1.187 63.266 62.100 -0.035 0.000 1.142 399 T CB -0.439 68.433 68.868 0.007 0.000 0.866 399 T HN 0.233 nan 8.240 nan 0.000 0.444 400 E N 0.890 120.919 120.200 -0.284 0.000 2.106 400 E HA 0.012 4.364 4.350 0.004 0.000 0.192 400 E C 2.109 178.741 176.600 0.054 0.000 0.984 400 E CA 0.824 57.044 56.400 -0.300 0.000 0.806 400 E CB -0.297 29.280 29.700 -0.204 0.000 0.750 400 E HN 0.309 nan 8.360 nan 0.000 0.458 401 L N 1.091 122.289 121.223 -0.042 0.000 2.017 401 L HA -0.148 4.194 4.340 0.004 0.000 0.208 401 L C 2.051 178.882 176.870 -0.066 0.000 1.073 401 L CA 1.507 56.278 54.840 -0.115 0.000 0.745 401 L CB -0.166 41.780 42.059 -0.189 0.000 0.894 401 L HN 0.100 nan 8.230 nan 0.000 0.432 402 I N -1.724 118.839 120.570 -0.011 0.000 2.179 402 I HA -0.341 3.831 4.170 0.004 0.000 0.242 402 I C 2.396 178.601 176.117 0.147 0.000 1.088 402 I CA 1.732 63.048 61.300 0.026 0.000 1.357 402 I CB -0.530 37.486 38.000 0.027 0.000 1.051 402 I HN 0.349 nan 8.210 nan 0.000 0.409 403 Y N 1.749 122.122 120.300 0.122 0.000 2.181 403 Y HA -0.193 4.359 4.550 0.004 0.000 0.288 403 Y C 2.380 178.472 175.900 0.319 0.000 1.146 403 Y CA 1.650 59.912 58.100 0.271 0.000 1.164 403 Y CB -0.781 37.840 38.460 0.268 0.000 0.982 403 Y HN 0.081 nan 8.280 nan 0.000 0.515 404 G N 0.030 109.020 108.800 0.317 0.000 2.459 404 G HA2 -0.304 3.659 3.960 0.004 0.000 0.217 404 G HA3 -0.304 3.659 3.960 0.004 0.000 0.217 404 G C 1.831 176.697 174.900 -0.057 0.000 1.183 404 G CA 1.216 46.391 45.100 0.125 0.000 0.776 404 G HN 0.624 nan 8.290 nan 0.000 0.552 405 A N 0.756 123.529 122.820 -0.078 0.000 1.902 405 A HA -0.029 4.293 4.320 0.004 0.000 0.217 405 A C 2.315 179.925 177.584 0.043 0.000 1.181 405 A CA 2.056 54.038 52.037 -0.091 0.000 0.623 405 A CB -0.392 18.563 19.000 -0.075 0.000 0.818 405 A HN 0.390 nan 8.150 nan 0.000 0.443 406 K N -1.427 119.047 120.400 0.124 0.000 2.097 406 K HA -0.173 4.149 4.320 0.004 0.000 0.206 406 K C 1.919 178.569 176.600 0.085 0.000 1.049 406 K CA 1.752 58.190 56.287 0.252 0.000 0.933 406 K CB -0.295 32.392 32.500 0.312 0.000 0.717 406 K HN 0.648 nan 8.250 nan 0.000 0.442 407 H N -0.241 118.737 119.070 -0.153 0.000 2.470 407 H HA 0.069 4.627 4.556 0.004 0.000 0.289 407 H C 1.834 177.006 175.328 -0.259 0.000 1.033 407 H CA 1.044 56.886 56.048 -0.344 0.000 1.331 407 H CB 0.001 29.469 29.762 -0.490 0.000 1.414 407 H HN 0.243 nan 8.280 nan 0.000 0.545 408 A N 0.279 122.997 122.820 -0.169 0.000 1.933 408 A HA -0.192 4.131 4.320 0.004 0.000 0.218 408 A C 2.002 179.560 177.584 -0.044 0.000 1.175 408 A CA 1.366 53.197 52.037 -0.344 0.000 0.628 408 A CB -0.843 17.586 19.000 -0.951 0.000 0.814 408 A HN 0.591 nan 8.150 nan 0.000 0.444 409 W N 0.924 122.184 121.300 -0.066 0.000 2.409 409 W HA -0.072 4.590 4.660 0.004 0.000 0.299 409 W C 2.296 178.745 176.519 -0.117 0.000 1.203 409 W CA 1.326 58.693 57.345 0.035 0.000 1.298 409 W CB -0.628 28.861 29.460 0.048 0.000 1.127 409 W HN 0.362 nan 8.180 nan 0.000 0.528 410 R N 0.367 120.710 120.500 -0.260 0.000 2.127 410 R HA -0.172 4.171 4.340 0.004 0.000 0.238 410 R C 1.409 177.478 176.300 -0.384 0.000 1.134 410 R CA 1.783 57.466 56.100 -0.695 0.000 0.975 410 R CB -0.481 28.932 30.300 -1.478 0.000 0.865 410 R HN 0.064 nan 8.270 nan 0.000 0.447 411 N N 0.184 118.743 118.700 -0.235 0.000 2.398 411 N HA 0.036 4.779 4.740 0.004 0.000 0.188 411 N C -0.503 174.958 175.510 -0.082 0.000 1.122 411 N CA 0.532 53.491 53.050 -0.153 0.000 0.866 411 N CB 0.732 39.144 38.487 -0.124 0.000 0.970 411 N HN 0.148 nan 8.380 nan 0.000 0.462 412 A N 1.120 123.941 122.820 0.001 0.000 2.545 412 A HA 0.179 4.501 4.320 0.004 0.000 0.297 412 A C 1.473 179.046 177.584 -0.017 0.000 1.340 412 A CA -0.214 51.837 52.037 0.024 0.000 1.016 412 A CB -0.188 18.893 19.000 0.136 0.000 1.122 412 A HN 0.278 nan 8.150 nan 0.000 0.537 413 S N 2.928 118.578 115.700 -0.082 0.000 2.419 413 S HA -0.211 4.261 4.470 0.004 0.000 0.235 413 S C 1.565 176.125 174.600 -0.068 0.000 1.019 413 S CA 1.339 59.492 58.200 -0.078 0.000 0.982 413 S CB -0.271 62.852 63.200 -0.128 0.000 0.789 413 S HN 0.768 nan 8.310 nan 0.000 0.490 414 R N -0.255 120.170 120.500 -0.126 0.000 2.299 414 R HA 0.222 4.564 4.340 0.004 0.000 0.197 414 R C 0.474 176.790 176.300 0.028 0.000 0.971 414 R CA 0.228 56.277 56.100 -0.086 0.000 1.030 414 R CB -0.375 29.665 30.300 -0.433 0.000 0.932 414 R HN 0.452 nan 8.270 nan 0.000 0.477 415 C N 0.516 119.818 119.300 0.004 0.000 2.325 415 C HA 0.214 4.676 4.460 0.004 0.000 0.347 415 C C 1.854 176.807 174.990 -0.061 0.000 1.263 415 C CA -0.672 58.373 59.018 0.045 0.000 1.806 415 C CB 0.596 28.434 27.740 0.163 0.000 2.405 415 C HN 0.269 nan 8.230 nan 0.000 0.537 416 V N 6.047 125.883 119.914 -0.130 0.000 3.541 416 V HA 0.225 4.347 4.120 0.004 0.000 0.267 416 V C 1.758 177.882 176.094 0.051 0.000 1.213 416 V CA 1.966 64.095 62.300 -0.285 0.000 1.149 416 V CB -0.080 31.589 31.823 -0.256 0.000 0.822 416 V HN 1.080 nan 8.190 nan 0.000 0.462 417 G N -0.652 108.206 108.800 0.096 0.000 3.371 417 G HA2 0.047 4.010 3.960 0.004 0.000 0.248 417 G HA3 0.047 4.010 3.960 0.004 0.000 0.248 417 G C 1.248 176.191 174.900 0.073 0.000 1.161 417 G CA -0.325 44.843 45.100 0.112 0.000 0.796 417 G HN 0.427 nan 8.290 nan 0.000 0.539 418 R N -0.138 120.351 120.500 -0.018 0.000 2.328 418 R HA 0.109 4.452 4.340 0.004 0.000 0.207 418 R C 2.000 177.826 176.300 -0.791 0.000 1.056 418 R CA 0.170 55.993 56.100 -0.461 0.000 1.016 418 R CB -0.176 29.923 30.300 -0.335 0.000 0.872 418 R HN 0.441 nan 8.270 nan 0.000 0.471 419 I N 1.038 121.260 120.570 -0.581 0.000 2.567 419 I HA -0.256 3.917 4.170 0.004 0.000 0.257 419 I C 1.227 177.185 176.117 -0.265 0.000 1.184 419 I CA 1.309 62.375 61.300 -0.390 0.000 1.451 419 I CB 0.155 38.133 38.000 -0.036 0.000 1.089 419 I HN 0.218 nan 8.210 nan 0.000 0.441 420 Q N 0.434 120.033 119.800 -0.335 0.000 2.360 420 Q HA -0.097 4.246 4.340 0.004 0.000 0.202 420 Q C 1.624 177.181 176.000 -0.737 0.000 0.915 420 Q CA 0.340 55.947 55.803 -0.327 0.000 0.943 420 Q CB -0.201 28.510 28.738 -0.045 0.000 1.064 420 Q HN 0.782 nan 8.270 nan 0.000 0.511 421 W N 1.549 122.100 121.300 -1.247 0.000 2.308 421 W HA -0.257 4.405 4.660 0.004 0.000 0.301 421 W C 1.372 177.557 176.519 -0.556 0.000 1.220 421 W CA 1.657 58.149 57.345 -1.421 0.000 1.240 421 W CB -1.222 27.549 29.460 -1.150 0.000 1.142 421 W HN 0.172 nan 8.180 nan 0.000 0.521 422 S N 0.972 115.808 115.700 -1.441 0.000 2.481 422 S HA -0.063 4.409 4.470 0.004 0.000 0.231 422 S C 1.405 175.713 174.600 -0.486 0.000 0.996 422 S CA 0.987 58.452 58.200 -1.224 0.000 0.942 422 S CB -0.446 61.927 63.200 -1.379 0.000 0.768 422 S HN 0.351 nan 8.310 nan 0.000 0.520 423 K N 0.789 121.010 120.400 -0.299 0.000 2.437 423 K HA 0.344 4.666 4.320 0.004 0.000 0.198 423 K C -0.154 176.483 176.600 0.061 0.000 1.024 423 K CA -0.357 55.881 56.287 -0.082 0.000 1.148 423 K CB -0.016 32.474 32.500 -0.015 0.000 0.860 423 K HN 0.282 nan 8.250 nan 0.000 0.515 424 L N 2.118 123.422 121.223 0.136 0.000 2.559 424 L HA -0.026 4.317 4.340 0.004 0.000 0.274 424 L C -0.068 176.802 176.870 0.001 0.000 1.205 424 L CA 0.377 55.337 54.840 0.200 0.000 0.907 424 L CB 0.346 42.603 42.059 0.330 0.000 1.153 424 L HN 0.090 nan 8.230 nan 0.000 0.490 425 Q N 4.013 123.764 119.800 -0.081 0.000 2.294 425 Q HA 0.433 4.775 4.340 0.004 0.000 0.257 425 Q C -1.433 174.241 176.000 -0.544 0.000 0.955 425 Q CA -0.230 55.372 55.803 -0.334 0.000 0.936 425 Q CB 1.114 29.617 28.738 -0.392 0.000 1.188 425 Q HN 0.524 nan 8.270 nan 0.000 0.420 426 V N 6.118 125.712 119.914 -0.533 0.000 2.347 426 V HA 0.417 4.540 4.120 0.004 0.000 0.280 426 V C -0.735 175.011 176.094 -0.580 0.000 1.021 426 V CA -0.557 61.467 62.300 -0.460 0.000 0.847 426 V CB 0.400 32.081 31.823 -0.236 0.000 0.990 426 V HN 0.658 nan 8.190 nan 0.000 0.444 427 F N 2.646 122.462 119.950 -0.225 0.000 2.404 427 F HA 0.386 4.916 4.527 0.004 0.000 0.354 427 F C 0.500 176.133 175.800 -0.278 0.000 1.122 427 F CA -1.123 56.742 58.000 -0.224 0.000 1.080 427 F CB 1.111 39.987 39.000 -0.206 0.000 1.131 427 F HN 0.422 nan 8.300 nan 0.000 0.471 428 D N 3.226 123.593 120.400 -0.054 0.000 2.411 428 D HA 0.358 5.000 4.640 0.004 0.000 0.225 428 D C 0.133 176.253 176.300 -0.300 0.000 1.156 428 D CA 0.014 53.904 54.000 -0.184 0.000 0.874 428 D CB 1.034 41.769 40.800 -0.110 0.000 1.034 428 D HN 0.601 nan 8.370 nan 0.000 0.502 429 A N 4.537 126.984 122.820 -0.621 0.000 2.684 429 A HA 0.156 4.478 4.320 0.004 0.000 0.288 429 A C 1.645 178.916 177.584 -0.521 0.000 1.337 429 A CA -0.376 51.026 52.037 -1.058 0.000 0.946 429 A CB -0.078 17.776 19.000 -1.909 0.000 1.093 429 A HN 0.526 nan 8.150 nan 0.000 0.543 430 R N 0.465 120.793 120.500 -0.288 0.000 2.285 430 R HA -0.089 4.253 4.340 0.004 0.000 0.213 430 R C 0.637 176.890 176.300 -0.078 0.000 1.068 430 R CA 1.239 57.243 56.100 -0.159 0.000 1.004 430 R CB 0.044 30.293 30.300 -0.085 0.000 0.873 430 R HN 0.680 nan 8.270 nan 0.000 0.467 431 D N -0.846 119.543 120.400 -0.018 0.000 2.339 431 D HA -0.053 4.589 4.640 0.004 0.000 0.217 431 D C 0.310 176.697 176.300 0.145 0.000 1.050 431 D CA -0.259 53.785 54.000 0.072 0.000 0.856 431 D CB -0.507 40.356 40.800 0.106 0.000 0.922 431 D HN -0.013 nan 8.370 nan 0.000 0.518 432 C N 1.456 120.844 119.300 0.146 0.000 2.637 432 C HA 0.428 4.891 4.460 0.004 0.000 0.418 432 C C 1.847 177.041 174.990 0.340 0.000 1.319 432 C CA 0.786 59.984 59.018 0.300 0.000 1.949 432 C CB -0.089 27.882 27.740 0.385 0.000 2.639 432 C HN 0.569 nan 8.230 nan 0.000 0.594 433 T N 0.445 115.227 114.554 0.380 0.000 2.969 433 T HA 0.260 4.613 4.350 0.004 0.000 0.258 433 T C 0.343 175.217 174.700 0.291 0.000 0.962 433 T CA 0.605 62.943 62.100 0.397 0.000 0.903 433 T CB -0.110 68.905 68.868 0.244 0.000 1.177 433 T HN 0.875 nan 8.240 nan 0.000 0.511 434 T N -1.767 112.944 114.554 0.262 0.000 2.887 434 T HA 0.809 5.162 4.350 0.004 0.000 0.292 434 T C 1.413 176.211 174.700 0.163 0.000 1.087 434 T CA -0.230 61.973 62.100 0.171 0.000 1.009 434 T CB 1.463 70.443 68.868 0.185 0.000 1.203 434 T HN 0.076 nan 8.240 nan 0.000 0.518 435 A N 0.017 122.918 122.820 0.135 0.000 1.933 435 A HA -0.038 4.285 4.320 0.004 0.000 0.218 435 A C 1.981 179.532 177.584 -0.054 0.000 1.175 435 A CA 1.782 53.879 52.037 0.100 0.000 0.628 435 A CB -1.428 17.714 19.000 0.237 0.000 0.814 435 A HN 0.996 nan 8.150 nan 0.000 0.444 436 H N -0.755 118.361 119.070 0.077 0.000 2.389 436 H HA 0.007 4.565 4.556 0.004 0.000 0.299 436 H C 2.372 177.679 175.328 -0.035 0.000 1.081 436 H CA 1.526 57.540 56.048 -0.057 0.000 1.345 436 H CB -0.279 29.570 29.762 0.146 0.000 1.393 436 H HN 0.479 nan 8.280 nan 0.000 0.520 437 G N 0.014 108.927 108.800 0.187 0.000 2.418 437 G HA2 -0.257 3.706 3.960 0.004 0.000 0.217 437 G HA3 -0.257 3.706 3.960 0.004 0.000 0.217 437 G C 1.620 176.668 174.900 0.246 0.000 1.158 437 G CA 0.952 46.173 45.100 0.202 0.000 0.771 437 G HN 0.285 nan 8.290 nan 0.000 0.545 438 M N -0.476 119.214 119.600 0.149 0.000 2.117 438 M HA 0.030 4.512 4.480 0.004 0.000 0.262 438 M C 2.323 178.649 176.300 0.044 0.000 1.065 438 M CA 1.313 56.639 55.300 0.044 0.000 1.114 438 M CB -0.435 31.978 32.600 -0.312 0.000 1.361 438 M HN 0.304 nan 8.290 nan 0.000 0.408 439 F N 1.334 121.063 119.950 -0.369 0.000 2.126 439 F HA -0.302 4.228 4.527 0.004 0.000 0.299 439 F C 2.104 177.788 175.800 -0.194 0.000 1.096 439 F CA 2.013 59.730 58.000 -0.473 0.000 1.255 439 F CB -0.242 38.064 39.000 -1.157 0.000 0.997 439 F HN 0.178 nan 8.300 nan 0.000 0.479 440 N N -0.536 117.995 118.700 -0.282 0.000 2.120 440 N HA -0.244 4.499 4.740 0.004 0.000 0.188 440 N C 1.783 177.134 175.510 -0.266 0.000 1.024 440 N CA 1.938 54.784 53.050 -0.340 0.000 0.852 440 N CB -0.689 37.678 38.487 -0.201 0.000 1.003 440 N HN 0.467 nan 8.380 nan 0.000 0.424 441 Y N 0.382 120.639 120.300 -0.073 0.000 2.224 441 Y HA -0.037 4.516 4.550 0.004 0.000 0.289 441 Y C 2.125 177.983 175.900 -0.070 0.000 1.146 441 Y CA 1.063 59.137 58.100 -0.044 0.000 1.182 441 Y CB -0.066 38.470 38.460 0.127 0.000 0.983 441 Y HN 0.127 nan 8.280 nan 0.000 0.524 442 I N -1.609 119.038 120.570 0.129 0.000 2.315 442 I HA -0.344 3.828 4.170 0.004 0.000 0.248 442 I C 2.248 178.294 176.117 -0.119 0.000 1.117 442 I CA 0.822 62.136 61.300 0.024 0.000 1.404 442 I CB -0.488 37.523 38.000 0.019 0.000 1.071 442 I HN 0.321 nan 8.210 nan 0.000 0.419 443 C N 0.878 119.993 119.300 -0.309 0.000 2.429 443 C HA -0.136 4.326 4.460 0.004 0.000 0.277 443 C C 2.611 177.502 174.990 -0.166 0.000 1.262 443 C CA 0.866 59.697 59.018 -0.312 0.000 1.733 443 C CB -1.382 26.045 27.740 -0.522 0.000 2.010 443 C HN 0.554 nan 8.230 nan 0.000 0.483 444 N N -0.121 118.469 118.700 -0.184 0.000 2.166 444 N HA -0.139 4.603 4.740 0.004 0.000 0.186 444 N C 1.446 176.876 175.510 -0.133 0.000 1.019 444 N CA 1.389 54.328 53.050 -0.185 0.000 0.856 444 N CB -0.828 37.480 38.487 -0.299 0.000 0.993 444 N HN 0.771 nan 8.380 nan 0.000 0.426 445 H N 0.217 119.154 119.070 -0.222 0.000 2.321 445 H HA 0.009 4.567 4.556 0.004 0.000 0.300 445 H C 1.800 177.173 175.328 0.075 0.000 1.087 445 H CA 1.294 57.291 56.048 -0.083 0.000 1.319 445 H CB 0.172 29.934 29.762 0.001 0.000 1.379 445 H HN -0.102 nan 8.280 nan 0.000 0.501 446 V N 1.000 121.056 119.914 0.237 0.000 2.343 446 V HA -0.227 3.896 4.120 0.004 0.000 0.247 446 V C 2.491 178.665 176.094 0.134 0.000 1.051 446 V CA 2.148 64.543 62.300 0.159 0.000 1.036 446 V CB -0.475 31.360 31.823 0.020 0.000 0.654 446 V HN 0.403 nan 8.190 nan 0.000 0.451 447 K N -0.903 119.547 120.400 0.084 0.000 2.025 447 K HA -0.221 4.102 4.320 0.004 0.000 0.207 447 K C 2.267 178.924 176.600 0.096 0.000 1.049 447 K CA 1.827 58.151 56.287 0.061 0.000 0.933 447 K CB -0.326 32.188 32.500 0.022 0.000 0.714 447 K HN 0.524 nan 8.250 nan 0.000 0.438 448 Y N 0.704 121.028 120.300 0.040 0.000 2.181 448 Y HA -0.217 4.335 4.550 0.004 0.000 0.288 448 Y C 1.913 177.891 175.900 0.130 0.000 1.146 448 Y CA 1.772 59.926 58.100 0.090 0.000 1.164 448 Y CB -0.317 38.230 38.460 0.145 0.000 0.982 448 Y HN 0.141 nan 8.280 nan 0.000 0.515 449 A N -0.906 122.061 122.820 0.245 0.000 1.929 449 A HA -0.112 4.210 4.320 0.004 0.000 0.216 449 A C 2.196 179.836 177.584 0.093 0.000 1.176 449 A CA 1.979 54.130 52.037 0.190 0.000 0.628 449 A CB -1.207 18.005 19.000 0.352 0.000 0.816 449 A HN 0.497 nan 8.150 nan 0.000 0.444 450 T N -0.119 114.490 114.554 0.092 0.000 2.737 450 T HA -0.110 4.243 4.350 0.004 0.000 0.265 450 T C 1.061 175.764 174.700 0.004 0.000 1.038 450 T CA 1.295 63.435 62.100 0.067 0.000 1.144 450 T CB -0.416 68.491 68.868 0.064 0.000 0.866 450 T HN 0.624 nan 8.240 nan 0.000 0.434 451 N N 1.185 119.859 118.700 -0.044 0.000 2.714 451 N HA -0.220 4.522 4.740 0.004 0.000 0.252 451 N C -0.294 175.186 175.510 -0.049 0.000 1.014 451 N CA 0.651 53.652 53.050 -0.082 0.000 0.735 451 N CB -1.489 36.909 38.487 -0.149 0.000 0.924 451 N HN 0.564 nan 8.380 nan 0.000 0.540 452 K N -2.229 118.155 120.400 -0.027 0.000 3.020 452 K HA -0.245 4.077 4.320 0.004 0.000 0.266 452 K C 1.062 177.643 176.600 -0.032 0.000 1.067 452 K CA 1.052 57.324 56.287 -0.025 0.000 0.780 452 K CB -1.701 30.782 32.500 -0.029 0.000 1.220 452 K HN 0.926 nan 8.250 nan 0.000 0.483 453 G N 0.434 109.220 108.800 -0.023 0.000 2.238 453 G HA2 -0.309 3.654 3.960 0.004 0.000 0.217 453 G HA3 -0.309 3.654 3.960 0.004 0.000 0.217 453 G C -0.151 174.727 174.900 -0.036 0.000 0.996 453 G CA 0.082 45.166 45.100 -0.028 0.000 0.632 453 G HN 0.467 nan 8.290 nan 0.000 0.503 454 N N 1.178 119.846 118.700 -0.053 0.000 3.083 454 N HA 0.450 5.193 4.740 0.004 0.000 0.260 454 N C 0.150 175.619 175.510 -0.069 0.000 1.163 454 N CA -0.676 52.323 53.050 -0.085 0.000 1.060 454 N CB -0.041 38.394 38.487 -0.087 0.000 1.345 454 N HN 0.131 nan 8.380 nan 0.000 0.515 455 L N 2.379 123.584 121.223 -0.029 0.000 2.514 455 L HA 0.070 4.413 4.340 0.004 0.000 0.280 455 L C 0.727 177.700 176.870 0.171 0.000 1.223 455 L CA 0.987 55.888 54.840 0.101 0.000 0.864 455 L CB 0.252 42.473 42.059 0.270 0.000 1.118 455 L HN 0.375 nan 8.230 nan 0.000 0.494 456 R N 1.085 121.704 120.500 0.199 0.000 2.561 456 R HA 0.432 4.774 4.340 0.004 0.000 0.297 456 R C -0.474 176.008 176.300 0.304 0.000 0.969 456 R CA -0.641 55.604 56.100 0.241 0.000 0.879 456 R CB 1.809 32.101 30.300 -0.015 0.000 1.178 456 R HN 0.757 nan 8.270 nan 0.000 0.445 457 S N 1.611 117.499 115.700 0.312 0.000 2.562 457 S HA 0.608 5.080 4.470 0.004 0.000 0.281 457 S C -0.044 174.616 174.600 0.100 0.000 1.333 457 S CA -0.439 57.833 58.200 0.119 0.000 1.052 457 S CB 1.444 64.655 63.200 0.017 0.000 0.884 457 S HN 0.713 nan 8.310 nan 0.000 0.506 458 A N 2.601 125.430 122.820 0.014 0.000 2.610 458 A HA 0.823 5.146 4.320 0.004 0.000 0.291 458 A C -1.154 176.390 177.584 -0.067 0.000 1.086 458 A CA -0.860 51.105 52.037 -0.119 0.000 0.677 458 A CB 1.226 20.114 19.000 -0.185 0.000 1.278 458 A HN 1.366 nan 8.150 nan 0.000 0.414 459 I N 0.160 120.671 120.570 -0.097 0.000 2.752 459 I HA 0.642 4.814 4.170 0.004 0.000 0.295 459 I C -1.237 174.938 176.117 0.097 0.000 1.219 459 I CA -0.043 61.341 61.300 0.139 0.000 1.030 459 I CB 2.400 40.461 38.000 0.101 0.000 1.259 459 I HN 0.605 nan 8.210 nan 0.000 0.423 460 T N 7.794 122.464 114.554 0.195 0.000 2.792 460 T HA 0.598 4.950 4.350 0.004 0.000 0.280 460 T C -0.467 174.042 174.700 -0.319 0.000 0.990 460 T CA -0.240 61.834 62.100 -0.044 0.000 0.960 460 T CB 1.082 69.948 68.868 -0.004 0.000 0.939 460 T HN 0.317 nan 8.240 nan 0.000 0.439 461 I N 3.915 124.193 120.570 -0.487 0.000 2.382 461 I HA 0.408 4.581 4.170 0.004 0.000 0.285 461 I C -0.565 175.197 176.117 -0.593 0.000 1.007 461 I CA -0.682 60.341 61.300 -0.462 0.000 1.142 461 I CB 0.765 38.482 38.000 -0.471 0.000 1.289 461 I HN 0.464 nan 8.210 nan 0.000 0.453 462 F N 6.519 126.378 119.950 -0.151 0.000 2.368 462 F HA 0.432 4.961 4.527 0.004 0.000 0.315 462 F C -1.838 173.814 175.800 -0.246 0.000 1.145 462 F CA -2.345 55.480 58.000 -0.293 0.000 1.095 462 F CB -0.157 38.691 39.000 -0.254 0.000 1.286 462 F HN 0.225 nan 8.300 nan 0.000 0.530 463 P HA -0.049 nan 4.420 nan 0.000 0.263 463 P C -0.893 176.362 177.300 -0.075 0.000 1.175 463 P CA 0.015 62.957 63.100 -0.263 0.000 0.761 463 P CB 0.187 31.569 31.700 -0.531 0.000 0.794 464 Q N 3.156 122.886 119.800 -0.117 0.000 2.492 464 Q HA 0.137 4.479 4.340 0.004 0.000 0.238 464 Q C 0.192 176.082 176.000 -0.184 0.000 1.045 464 Q CA -0.583 54.956 55.803 -0.441 0.000 0.934 464 Q CB 0.715 28.884 28.738 -0.948 0.000 1.276 464 Q HN 0.336 nan 8.270 nan 0.000 0.521 465 R N 0.250 120.632 120.500 -0.195 0.000 2.643 465 R HA 0.048 4.391 4.340 0.004 0.000 0.270 465 R C 0.137 176.399 176.300 -0.063 0.000 1.061 465 R CA 0.898 56.965 56.100 -0.056 0.000 1.107 465 R CB 0.598 30.864 30.300 -0.057 0.000 0.999 465 R HN 0.968 nan 8.270 nan 0.000 0.460 466 T N -0.721 113.838 114.554 0.009 0.000 3.479 466 T HA 0.016 4.368 4.350 0.004 0.000 0.197 466 T C 0.879 175.588 174.700 0.015 0.000 0.912 466 T CA 0.232 62.328 62.100 -0.006 0.000 1.281 466 T CB -0.316 68.545 68.868 -0.012 0.000 1.588 466 T HN 0.714 nan 8.240 nan 0.000 0.389 467 D N 0.831 121.264 120.400 0.054 0.000 2.349 467 D HA 0.303 4.946 4.640 0.004 0.000 0.214 467 D C 1.603 177.951 176.300 0.079 0.000 1.063 467 D CA 0.651 54.690 54.000 0.065 0.000 0.847 467 D CB -0.324 40.525 40.800 0.081 0.000 0.933 467 D HN 0.960 nan 8.370 nan 0.000 0.513 468 G N 0.822 109.675 108.800 0.088 0.000 2.176 468 G HA2 -0.344 3.619 3.960 0.004 0.000 0.253 468 G HA3 -0.344 3.619 3.960 0.004 0.000 0.253 468 G C 0.992 175.929 174.900 0.063 0.000 0.979 468 G CA 0.411 45.548 45.100 0.062 0.000 0.641 468 G HN 0.458 nan 8.290 nan 0.000 0.530 469 K N -0.604 119.865 120.400 0.116 0.000 2.358 469 K HA 0.262 4.585 4.320 0.004 0.000 0.200 469 K C 0.622 177.087 176.600 -0.225 0.000 1.030 469 K CA 0.292 56.571 56.287 -0.014 0.000 1.097 469 K CB 0.371 32.867 32.500 -0.007 0.000 0.862 469 K HN 0.492 nan 8.250 nan 0.000 0.534 470 H N 0.334 119.417 119.070 0.023 0.000 2.549 470 H HA 0.182 4.741 4.556 0.004 0.000 0.253 470 H C -1.007 174.338 175.328 0.027 0.000 1.170 470 H CA -0.856 55.199 56.048 0.011 0.000 0.943 470 H CB 0.114 29.897 29.762 0.035 0.000 1.849 470 H HN -0.009 nan 8.280 nan 0.000 0.603 471 D N 0.408 120.867 120.400 0.098 0.000 2.443 471 D HA 0.001 4.643 4.640 0.004 0.000 0.239 471 D C -0.088 176.267 176.300 0.092 0.000 1.136 471 D CA 0.535 54.619 54.000 0.139 0.000 0.879 471 D CB 0.526 41.381 40.800 0.091 0.000 1.195 471 D HN 0.114 nan 8.370 nan 0.000 0.443 472 F N 2.081 122.069 119.950 0.062 0.000 2.408 472 F HA 0.423 4.953 4.527 0.004 0.000 0.344 472 F C 0.871 176.701 175.800 0.050 0.000 1.112 472 F CA -0.375 57.647 58.000 0.036 0.000 1.096 472 F CB 0.963 39.992 39.000 0.048 0.000 1.129 472 F HN -0.135 nan 8.300 nan 0.000 0.486 473 R N 1.891 122.505 120.500 0.189 0.000 2.698 473 R HA 0.559 4.901 4.340 0.004 0.000 0.275 473 R C -1.742 174.695 176.300 0.228 0.000 1.001 473 R CA -0.984 55.233 56.100 0.195 0.000 0.896 473 R CB 2.086 32.491 30.300 0.175 0.000 1.218 473 R HN 0.354 nan 8.270 nan 0.000 0.462 474 V N 2.642 122.671 119.914 0.192 0.000 2.347 474 V HA 0.172 4.295 4.120 0.004 0.000 0.280 474 V C 0.245 176.501 176.094 0.270 0.000 1.021 474 V CA -0.447 61.961 62.300 0.180 0.000 0.847 474 V CB 1.259 33.132 31.823 0.083 0.000 0.990 474 V HN 0.733 nan 8.190 nan 0.000 0.444 475 W N 2.354 123.675 121.300 0.037 0.000 2.467 475 W HA 0.035 4.697 4.660 0.004 0.000 0.275 475 W C 1.058 177.523 176.519 -0.089 0.000 1.239 475 W CA -0.357 57.071 57.345 0.139 0.000 1.266 475 W CB -0.658 29.028 29.460 0.376 0.000 1.112 475 W HN 0.528 nan 8.180 nan 0.000 0.576 476 N N -0.063 118.568 118.700 -0.115 0.000 2.453 476 N HA 0.008 4.751 4.740 0.004 0.000 0.253 476 N C 1.335 176.622 175.510 -0.372 0.000 1.252 476 N CA 0.932 53.579 53.050 -0.671 0.000 0.917 476 N CB 0.582 38.837 38.487 -0.386 0.000 1.117 476 N HN -0.104 nan 8.380 nan 0.000 0.442 477 S N -0.056 115.410 115.700 -0.390 0.000 2.458 477 S HA 0.044 4.517 4.470 0.004 0.000 0.223 477 S C 0.275 174.758 174.600 -0.196 0.000 1.019 477 S CA 0.405 58.481 58.200 -0.206 0.000 0.937 477 S CB 0.126 63.254 63.200 -0.120 0.000 0.788 477 S HN 0.629 nan 8.310 nan 0.000 0.511 478 Q N -0.475 119.189 119.800 -0.226 0.000 2.389 478 Q HA 0.505 4.847 4.340 0.004 0.000 0.277 478 Q C 0.116 175.959 176.000 -0.262 0.000 1.082 478 Q CA -0.501 55.165 55.803 -0.228 0.000 0.810 478 Q CB 2.113 30.756 28.738 -0.158 0.000 1.374 478 Q HN 0.119 nan 8.270 nan 0.000 0.422 479 L N 0.814 121.881 121.223 -0.261 0.000 2.079 479 L HA -0.030 4.312 4.340 0.004 0.000 0.210 479 L C 0.551 177.257 176.870 -0.273 0.000 1.081 479 L CA 1.377 56.080 54.840 -0.229 0.000 0.752 479 L CB -0.077 41.843 42.059 -0.231 0.000 0.896 479 L HN 0.479 nan 8.230 nan 0.000 0.433 480 I N -0.531 119.787 120.570 -0.419 0.000 2.436 480 I HA 0.413 4.585 4.170 0.004 0.000 0.289 480 I C -0.252 175.244 176.117 -1.036 0.000 1.010 480 I CA -0.456 60.449 61.300 -0.660 0.000 1.098 480 I CB 1.879 39.443 38.000 -0.726 0.000 1.266 480 I HN 0.059 nan 8.210 nan 0.000 0.434 481 R N 4.067 124.076 120.500 -0.819 0.000 2.709 481 R HA 0.419 4.762 4.340 0.004 0.000 0.270 481 R C -1.856 174.198 176.300 -0.410 0.000 1.038 481 R CA -0.935 54.783 56.100 -0.637 0.000 0.872 481 R CB 2.425 32.578 30.300 -0.245 0.000 1.259 481 R HN 0.437 nan 8.270 nan 0.000 0.473 482 Y N 0.541 120.857 120.300 0.025 0.000 2.310 482 Y HA 0.458 5.010 4.550 0.004 0.000 0.326 482 Y C 0.894 176.845 175.900 0.085 0.000 1.151 482 Y CA -0.672 57.495 58.100 0.112 0.000 1.195 482 Y CB 1.582 40.191 38.460 0.247 0.000 1.210 482 Y HN 0.625 nan 8.280 nan 0.000 0.483 483 A N 1.980 124.938 122.820 0.230 0.000 2.466 483 A HA 0.516 4.839 4.320 0.004 0.000 0.238 483 A C 0.494 177.959 177.584 -0.198 0.000 1.074 483 A CA 0.364 52.376 52.037 -0.041 0.000 0.774 483 A CB -0.228 18.736 19.000 -0.060 0.000 1.015 483 A HN 0.898 nan 8.150 nan 0.000 0.498 484 G N -0.158 108.410 108.800 -0.386 0.000 2.590 484 G HA2 0.585 4.547 3.960 0.004 0.000 0.310 484 G HA3 0.585 4.547 3.960 0.004 0.000 0.310 484 G C -1.402 173.248 174.900 -0.416 0.000 1.347 484 G CA -0.312 44.616 45.100 -0.288 0.000 0.963 484 G HN 0.548 nan 8.290 nan 0.000 0.494 485 Y N 0.896 121.203 120.300 0.013 0.000 2.338 485 Y HA 0.492 5.045 4.550 0.004 0.000 0.333 485 Y C 0.309 176.200 175.900 -0.015 0.000 0.968 485 Y CA -1.226 56.878 58.100 0.006 0.000 1.123 485 Y CB 2.506 40.968 38.460 0.003 0.000 1.165 485 Y HN 0.442 nan 8.280 nan 0.000 0.452 486 K N 3.302 123.776 120.400 0.124 0.000 2.339 486 K HA 0.210 4.533 4.320 0.004 0.000 0.286 486 K C -0.439 176.196 176.600 0.059 0.000 1.050 486 K CA -0.186 56.139 56.287 0.064 0.000 0.956 486 K CB 0.512 33.035 32.500 0.037 0.000 0.990 486 K HN 0.513 nan 8.250 nan 0.000 0.475 487 Q N 4.961 124.782 119.800 0.036 0.000 2.227 487 Q HA 0.205 4.547 4.340 0.004 0.000 0.245 487 Q C -1.661 174.342 176.000 0.005 0.000 0.926 487 Q CA -1.991 53.820 55.803 0.014 0.000 0.895 487 Q CB 0.866 29.605 28.738 0.003 0.000 1.230 487 Q HN 0.522 nan 8.270 nan 0.000 0.450 488 P HA -0.166 nan 4.420 nan 0.000 0.221 488 P C 0.345 177.642 177.300 -0.005 0.000 1.145 488 P CA 1.237 64.334 63.100 -0.006 0.000 0.795 488 P CB 0.228 31.921 31.700 -0.012 0.000 0.775 489 D N -1.190 119.206 120.400 -0.006 0.000 2.336 489 D HA 0.090 4.733 4.640 0.004 0.000 0.229 489 D C 1.468 177.767 176.300 -0.002 0.000 1.061 489 D CA 0.477 54.473 54.000 -0.006 0.000 0.875 489 D CB -0.886 39.909 40.800 -0.009 0.000 0.904 489 D HN 0.264 nan 8.370 nan 0.000 0.525 490 G N -0.093 108.707 108.800 0.001 0.000 2.225 490 G HA2 -0.308 3.655 3.960 0.004 0.000 0.254 490 G HA3 -0.308 3.655 3.960 0.004 0.000 0.254 490 G C 0.514 175.417 174.900 0.005 0.000 0.988 490 G CA 0.522 45.625 45.100 0.004 0.000 0.625 490 G HN 0.851 nan 8.290 nan 0.000 0.527 491 S N -0.548 115.153 115.700 0.002 0.000 2.655 491 S HA 0.736 5.208 4.470 0.004 0.000 0.265 491 S C -0.030 174.572 174.600 0.004 0.000 1.240 491 S CA 0.559 58.759 58.200 0.001 0.000 0.986 491 S CB 2.003 65.202 63.200 -0.003 0.000 0.985 491 S HN 0.618 nan 8.310 nan 0.000 0.562 492 T N 1.617 116.167 114.554 -0.006 0.000 2.824 492 T HA 0.515 4.867 4.350 0.004 0.000 0.282 492 T C -1.024 173.667 174.700 -0.014 0.000 0.993 492 T CA -0.512 61.585 62.100 -0.004 0.000 0.967 492 T CB 1.126 69.976 68.868 -0.030 0.000 0.960 492 T HN 0.604 nan 8.240 nan 0.000 0.441 493 L N 3.713 124.963 121.223 0.044 0.000 2.282 493 L HA 0.765 5.107 4.340 0.004 0.000 0.288 493 L C 0.622 177.537 176.870 0.075 0.000 1.033 493 L CA 1.072 55.948 54.840 0.060 0.000 0.807 493 L CB -0.068 42.056 42.059 0.108 0.000 1.209 493 L HN 0.977 nan 8.230 nan 0.000 0.423 494 G N 4.013 112.763 108.800 -0.084 0.000 2.527 494 G HA2 -0.214 3.748 3.960 0.004 0.000 0.227 494 G HA3 -0.214 3.748 3.960 0.004 0.000 0.227 494 G C -0.807 173.791 174.900 -0.503 0.000 1.291 494 G CA -0.041 44.954 45.100 -0.175 0.000 0.904 494 G HN 0.865 nan 8.290 nan 0.000 0.577 495 D N 1.499 121.737 120.400 -0.270 0.000 2.339 495 D HA 0.509 5.151 4.640 0.004 0.000 0.241 495 D C -0.916 175.326 176.300 -0.095 0.000 1.183 495 D CA -1.837 52.027 54.000 -0.227 0.000 0.859 495 D CB 1.346 42.340 40.800 0.324 0.000 1.067 495 D HN -0.003 nan 8.370 nan 0.000 0.484 496 P HA -0.090 nan 4.420 nan 0.000 0.219 496 P C 0.920 178.237 177.300 0.029 0.000 1.146 496 P CA 0.908 63.985 63.100 -0.038 0.000 0.808 496 P CB 0.249 31.926 31.700 -0.038 0.000 0.779 497 A N -0.381 122.486 122.820 0.078 0.000 2.070 497 A HA -0.134 4.189 4.320 0.004 0.000 0.220 497 A C 1.640 179.292 177.584 0.113 0.000 1.159 497 A CA 1.386 53.491 52.037 0.113 0.000 0.656 497 A CB -0.860 18.240 19.000 0.165 0.000 0.800 497 A HN 0.174 nan 8.150 nan 0.000 0.453 498 N N -0.526 118.234 118.700 0.101 0.000 2.234 498 N HA 0.134 4.876 4.740 0.004 0.000 0.227 498 N C 1.090 176.632 175.510 0.053 0.000 1.151 498 N CA 0.193 53.310 53.050 0.112 0.000 0.865 498 N CB 0.692 39.261 38.487 0.137 0.000 1.066 498 N HN 0.193 nan 8.380 nan 0.000 0.515 499 V N 1.424 121.344 119.914 0.010 0.000 2.255 499 V HA -0.308 3.814 4.120 0.004 0.000 0.247 499 V C 2.714 178.781 176.094 -0.046 0.000 1.051 499 V CA 2.034 64.313 62.300 -0.035 0.000 1.018 499 V CB -0.404 31.411 31.823 -0.014 0.000 0.641 499 V HN 0.361 nan 8.190 nan 0.000 0.445 500 Q N -0.590 119.192 119.800 -0.029 0.000 2.061 500 Q HA -0.274 4.068 4.340 0.004 0.000 0.204 500 Q C 2.119 177.973 176.000 -0.243 0.000 0.984 500 Q CA 2.522 58.254 55.803 -0.119 0.000 0.846 500 Q CB -0.406 28.280 28.738 -0.086 0.000 0.902 500 Q HN 0.588 nan 8.270 nan 0.000 0.421 501 F N 0.955 120.706 119.950 -0.332 0.000 2.171 501 F HA -0.159 4.370 4.527 0.004 0.000 0.300 501 F C 2.010 177.687 175.800 -0.205 0.000 1.090 501 F CA 1.991 59.777 58.000 -0.356 0.000 1.293 501 F CB -0.639 38.261 39.000 -0.167 0.000 1.013 501 F HN 0.066 nan 8.300 nan 0.000 0.486 502 T N 0.178 114.599 114.554 -0.221 0.000 2.720 502 T HA -0.217 4.136 4.350 0.004 0.000 0.268 502 T C 1.719 176.318 174.700 -0.169 0.000 1.037 502 T CA 1.889 63.848 62.100 -0.235 0.000 1.144 502 T CB -0.341 68.409 68.868 -0.197 0.000 0.864 502 T HN 0.390 nan 8.240 nan 0.000 0.444 503 E N 0.521 120.632 120.200 -0.149 0.000 2.110 503 E HA -0.063 4.289 4.350 0.004 0.000 0.193 503 E C 2.159 178.670 176.600 -0.149 0.000 0.988 503 E CA 0.913 57.253 56.400 -0.100 0.000 0.804 503 E CB -0.274 29.369 29.700 -0.095 0.000 0.745 503 E HN 0.490 nan 8.360 nan 0.000 0.458 504 I N 0.559 120.972 120.570 -0.262 0.000 2.226 504 I HA -0.314 3.858 4.170 0.004 0.000 0.245 504 I C 2.356 178.335 176.117 -0.229 0.000 1.100 504 I CA 0.624 61.786 61.300 -0.229 0.000 1.374 504 I CB -0.338 37.515 38.000 -0.245 0.000 1.057 504 I HN 0.271 nan 8.210 nan 0.000 0.413 505 C N 0.895 119.961 119.300 -0.389 0.000 2.429 505 C HA -0.144 4.319 4.460 0.004 0.000 0.277 505 C C 2.759 177.757 174.990 0.013 0.000 1.262 505 C CA 0.654 59.494 59.018 -0.297 0.000 1.733 505 C CB -0.799 26.635 27.740 -0.511 0.000 2.010 505 C HN 0.429 nan 8.230 nan 0.000 0.483 506 I N 0.391 121.015 120.570 0.091 0.000 2.226 506 I HA -0.263 3.909 4.170 0.004 0.000 0.245 506 I C 2.765 178.889 176.117 0.012 0.000 1.100 506 I CA 1.602 62.972 61.300 0.117 0.000 1.374 506 I CB -0.682 37.375 38.000 0.095 0.000 1.057 506 I HN 0.475 nan 8.210 nan 0.000 0.413 507 Q N 0.525 120.301 119.800 -0.039 0.000 2.226 507 Q HA -0.225 4.117 4.340 0.004 0.000 0.204 507 Q C 1.983 177.936 176.000 -0.079 0.000 0.975 507 Q CA 1.154 56.914 55.803 -0.071 0.000 0.866 507 Q CB 0.164 28.841 28.738 -0.101 0.000 0.915 507 Q HN 0.449 nan 8.270 nan 0.000 0.440 508 Q N -1.267 118.491 119.800 -0.069 0.000 2.432 508 Q HA 0.065 4.408 4.340 0.004 0.000 0.205 508 Q C 1.051 177.020 176.000 -0.053 0.000 0.945 508 Q CA 1.095 56.855 55.803 -0.072 0.000 0.924 508 Q CB 1.075 29.758 28.738 -0.092 0.000 1.016 508 Q HN 0.599 nan 8.270 nan 0.000 0.503 509 G N -0.671 108.120 108.800 -0.016 0.000 2.273 509 G HA2 -0.187 3.776 3.960 0.004 0.000 0.162 509 G HA3 -0.187 3.776 3.960 0.004 0.000 0.162 509 G C -0.557 174.378 174.900 0.059 0.000 1.006 509 G CA -0.352 44.745 45.100 -0.006 0.000 0.704 509 G HN 0.242 nan 8.290 nan 0.000 0.487 510 W N 3.860 125.091 121.300 -0.113 0.000 2.251 510 W HA 0.623 5.285 4.660 0.004 0.000 0.327 510 W C -0.013 176.473 176.519 -0.054 0.000 1.361 510 W CA -0.621 56.670 57.345 -0.090 0.000 1.234 510 W CB 0.761 30.161 29.460 -0.099 0.000 1.212 510 W HN -0.118 nan 8.180 nan 0.000 0.557 511 K N 6.682 126.761 120.400 -0.535 0.000 2.231 511 K HA 0.384 4.707 4.320 0.004 0.000 0.275 511 K C -0.060 175.897 176.600 -1.072 0.000 1.105 511 K CA -0.297 55.645 56.287 -0.574 0.000 0.931 511 K CB 0.220 32.529 32.500 -0.319 0.000 1.296 511 K HN 0.498 nan 8.250 nan 0.000 0.446 512 A N 4.881 127.044 122.820 -1.095 0.000 2.492 512 A HA 0.216 4.539 4.320 0.004 0.000 0.254 512 A C -0.935 176.298 177.584 -0.586 0.000 1.091 512 A CA -0.821 50.507 52.037 -1.181 0.000 0.768 512 A CB 0.101 18.777 19.000 -0.539 0.000 1.028 512 A HN 0.409 nan 8.150 nan 0.000 0.498 513 P HA -0.062 nan 4.420 nan 0.000 0.229 513 P C -0.119 177.059 177.300 -0.205 0.000 1.160 513 P CA 0.084 63.067 63.100 -0.194 0.000 0.777 513 P CB 0.016 31.694 31.700 -0.038 0.000 0.814 514 R N -0.443 119.871 120.500 -0.311 0.000 3.205 514 R HA -0.098 4.244 4.340 0.004 0.000 0.249 514 R C 0.706 176.862 176.300 -0.240 0.000 0.937 514 R CA 0.292 56.010 56.100 -0.637 0.000 0.641 514 R CB -2.405 27.471 30.300 -0.707 0.000 1.114 514 R HN 0.376 nan 8.270 nan 0.000 0.451 515 G N -0.525 108.294 108.800 0.032 0.000 2.820 515 G HA2 0.419 4.381 3.960 0.004 0.000 0.291 515 G HA3 0.419 4.381 3.960 0.004 0.000 0.291 515 G C 0.198 175.178 174.900 0.133 0.000 1.323 515 G CA -0.658 44.488 45.100 0.077 0.000 1.055 515 G HN 0.243 nan 8.290 nan 0.000 0.520 516 R N -1.541 118.989 120.500 0.049 0.000 2.275 516 R HA 0.217 4.559 4.340 0.004 0.000 0.199 516 R C -0.271 175.701 176.300 -0.547 0.000 0.989 516 R CA 0.548 56.547 56.100 -0.169 0.000 1.016 516 R CB -0.074 30.100 30.300 -0.210 0.000 0.918 516 R HN 0.326 nan 8.270 nan 0.000 0.473 517 F N 0.873 120.839 119.950 0.027 0.000 2.627 517 F HA 0.275 4.804 4.527 0.004 0.000 0.344 517 F C -1.140 174.690 175.800 0.050 0.000 1.505 517 F CA -1.166 56.635 58.000 -0.331 0.000 1.111 517 F CB 0.904 39.511 39.000 -0.655 0.000 1.585 517 F HN -0.192 nan 8.300 nan 0.000 0.582 518 D N 1.654 122.301 120.400 0.412 0.000 2.280 518 D HA 0.226 4.868 4.640 0.004 0.000 0.243 518 D C 0.169 176.796 176.300 0.546 0.000 1.129 518 D CA -0.059 54.232 54.000 0.486 0.000 0.848 518 D CB 2.453 43.581 40.800 0.548 0.000 1.107 518 D HN -0.037 nan 8.370 nan 0.000 0.471 519 V N 3.614 123.790 119.914 0.437 0.000 2.529 519 V HA -0.005 4.117 4.120 0.004 0.000 0.292 519 V C 1.001 177.149 176.094 0.089 0.000 1.028 519 V CA -0.267 62.155 62.300 0.203 0.000 1.074 519 V CB 0.146 32.033 31.823 0.107 0.000 0.958 519 V HN 0.349 nan 8.190 nan 0.000 0.481 520 L N 8.493 129.675 121.223 -0.067 0.000 2.473 520 L HA 0.288 4.631 4.340 0.004 0.000 0.268 520 L C -1.637 175.046 176.870 -0.313 0.000 1.215 520 L CA -1.110 53.551 54.840 -0.298 0.000 0.823 520 L CB 0.454 42.443 42.059 -0.118 0.000 1.099 520 L HN 0.495 nan 8.230 nan 0.000 0.483 521 P HA 0.231 nan 4.420 nan 0.000 0.278 521 P C -1.093 176.135 177.300 -0.120 0.000 1.266 521 P CA -0.591 62.300 63.100 -0.348 0.000 0.807 521 P CB 0.986 32.322 31.700 -0.605 0.000 1.094 522 L N 0.963 122.193 121.223 0.012 0.000 2.326 522 L HA 0.300 4.643 4.340 0.004 0.000 0.278 522 L C 0.388 177.329 176.870 0.118 0.000 1.092 522 L CA -0.780 54.133 54.840 0.121 0.000 0.810 522 L CB 0.559 42.744 42.059 0.210 0.000 1.153 522 L HN 0.242 nan 8.230 nan 0.000 0.439 523 L N 5.528 126.856 121.223 0.175 0.000 2.324 523 L HA 0.491 4.833 4.340 0.004 0.000 0.274 523 L C -0.826 176.045 176.870 0.002 0.000 1.012 523 L CA -0.011 54.856 54.840 0.044 0.000 0.859 523 L CB 0.872 43.014 42.059 0.139 0.000 1.224 523 L HN 0.367 nan 8.230 nan 0.000 0.429 524 L N 4.229 125.442 121.223 -0.017 0.000 2.322 524 L HA 0.585 4.928 4.340 0.004 0.000 0.281 524 L C -0.251 176.520 176.870 -0.165 0.000 1.014 524 L CA -0.526 54.296 54.840 -0.030 0.000 0.815 524 L CB 1.760 43.855 42.059 0.059 0.000 1.247 524 L HN 0.570 nan 8.230 nan 0.000 0.421 525 Q N 2.791 122.493 119.800 -0.164 0.000 2.348 525 Q HA 0.714 5.057 4.340 0.004 0.000 0.265 525 Q C -1.317 174.537 176.000 -0.243 0.000 0.998 525 Q CA -0.588 55.088 55.803 -0.213 0.000 0.831 525 Q CB 1.977 30.665 28.738 -0.083 0.000 1.251 525 Q HN 0.787 nan 8.270 nan 0.000 0.456 526 A N 4.235 126.836 122.820 -0.365 0.000 2.330 526 A HA 0.375 4.697 4.320 0.004 0.000 0.327 526 A C 0.134 177.176 177.584 -0.904 0.000 1.155 526 A CA -0.446 51.105 52.037 -0.811 0.000 0.803 526 A CB 0.726 19.493 19.000 -0.389 0.000 1.208 526 A HN 1.114 nan 8.150 nan 0.000 0.477 527 N N 0.866 118.604 118.700 -1.603 0.000 2.721 527 N HA -0.253 4.489 4.740 0.004 0.000 0.249 527 N C 1.003 176.356 175.510 -0.261 0.000 1.072 527 N CA 1.346 54.036 53.050 -0.599 0.000 0.710 527 N CB -0.624 37.715 38.487 -0.247 0.000 0.993 527 N HN 2.161 nan 8.380 nan 0.000 0.547 528 G N -1.235 107.414 108.800 -0.253 0.000 2.168 528 G HA2 -0.328 3.635 3.960 0.004 0.000 0.263 528 G HA3 -0.328 3.635 3.960 0.004 0.000 0.263 528 G C 0.226 175.082 174.900 -0.075 0.000 0.977 528 G CA 0.605 45.619 45.100 -0.143 0.000 0.659 528 G HN 0.589 nan 8.290 nan 0.000 0.533 529 N N 0.937 119.558 118.700 -0.132 0.000 2.347 529 N HA 0.321 5.064 4.740 0.004 0.000 0.253 529 N C -0.077 175.370 175.510 -0.104 0.000 1.274 529 N CA -0.335 52.668 53.050 -0.078 0.000 0.941 529 N CB 0.319 38.749 38.487 -0.096 0.000 1.200 529 N HN 0.145 nan 8.380 nan 0.000 0.514 530 D N 1.162 121.522 120.400 -0.068 0.000 2.414 530 D HA 0.139 4.782 4.640 0.004 0.000 0.242 530 D C -1.868 174.212 176.300 -0.367 0.000 1.129 530 D CA -0.608 53.269 54.000 -0.205 0.000 0.885 530 D CB 0.134 40.962 40.800 0.047 0.000 1.198 530 D HN 0.269 nan 8.370 nan 0.000 0.437 531 P HA 0.104 nan 4.420 nan 0.000 0.272 531 P C -0.672 176.384 177.300 -0.408 0.000 1.223 531 P CA -0.111 62.570 63.100 -0.698 0.000 0.784 531 P CB 1.067 31.892 31.700 -1.458 0.000 0.923 532 E N 1.027 121.036 120.200 -0.319 0.000 2.256 532 E HA 0.455 4.807 4.350 0.004 0.000 0.267 532 E C -0.541 175.751 176.600 -0.513 0.000 0.892 532 E CA -0.971 55.201 56.400 -0.381 0.000 0.775 532 E CB 1.698 31.180 29.700 -0.363 0.000 1.207 532 E HN 0.365 nan 8.360 nan 0.000 0.420 533 L N 2.697 123.531 121.223 -0.648 0.000 2.350 533 L HA 0.489 4.831 4.340 0.004 0.000 0.275 533 L C -0.881 175.390 176.870 -0.999 0.000 1.099 533 L CA -0.216 54.281 54.840 -0.572 0.000 0.808 533 L CB 0.299 42.147 42.059 -0.351 0.000 1.149 533 L HN 0.457 nan 8.230 nan 0.000 0.442 534 F N 0.743 120.500 119.950 -0.322 0.000 2.596 534 F HA 0.306 4.836 4.527 0.004 0.000 0.311 534 F C -0.188 175.422 175.800 -0.317 0.000 1.116 534 F CA -0.652 57.037 58.000 -0.519 0.000 0.957 534 F CB 1.764 40.190 39.000 -0.958 0.000 1.250 534 F HN 0.350 nan 8.300 nan 0.000 0.444 535 Q N 3.799 123.551 119.800 -0.080 0.000 2.278 535 Q HA 0.521 4.863 4.340 0.004 0.000 0.257 535 Q C -0.722 175.409 176.000 0.218 0.000 0.928 535 Q CA -0.560 55.282 55.803 0.064 0.000 0.932 535 Q CB 1.180 29.974 28.738 0.095 0.000 1.221 535 Q HN 0.719 nan 8.270 nan 0.000 0.434 536 I N 6.559 127.281 120.570 0.254 0.000 2.618 536 I HA 0.082 4.254 4.170 0.004 0.000 0.284 536 I C -1.949 174.292 176.117 0.207 0.000 1.146 536 I CA -1.841 59.635 61.300 0.292 0.000 1.425 536 I CB 0.637 38.719 38.000 0.137 0.000 1.383 536 I HN 0.474 nan 8.210 nan 0.000 0.562 537 P HA 0.020 nan 4.420 nan 0.000 0.260 537 P C -2.029 175.331 177.300 0.100 0.000 1.185 537 P CA -0.739 62.446 63.100 0.143 0.000 0.763 537 P CB 0.168 31.935 31.700 0.113 0.000 0.776 538 P HA -0.237 nan 4.420 nan 0.000 0.216 538 P C 1.397 178.737 177.300 0.067 0.000 1.150 538 P CA 1.399 64.551 63.100 0.087 0.000 0.843 538 P CB -0.198 31.557 31.700 0.091 0.000 0.787 539 E N -0.642 119.593 120.200 0.059 0.000 2.333 539 E HA -0.145 4.208 4.350 0.004 0.000 0.198 539 E C 1.405 178.026 176.600 0.036 0.000 1.007 539 E CA 1.054 57.480 56.400 0.043 0.000 0.845 539 E CB -0.939 28.784 29.700 0.038 0.000 0.766 539 E HN 0.231 nan 8.360 nan 0.000 0.507 540 L N 0.946 122.192 121.223 0.038 0.000 2.529 540 L HA 0.106 4.449 4.340 0.004 0.000 0.223 540 L C 0.440 177.328 176.870 0.031 0.000 1.113 540 L CA 0.294 55.150 54.840 0.027 0.000 0.861 540 L CB 0.565 42.634 42.059 0.016 0.000 1.012 540 L HN -0.121 nan 8.230 nan 0.000 0.461 541 V N 1.415 121.352 119.914 0.039 0.000 2.334 541 V HA 0.209 4.332 4.120 0.004 0.000 0.267 541 V C -0.058 176.068 176.094 0.053 0.000 1.040 541 V CA -0.796 61.528 62.300 0.040 0.000 0.866 541 V CB 1.265 33.111 31.823 0.038 0.000 1.019 541 V HN -0.033 nan 8.190 nan 0.000 0.468 542 L N 5.985 127.242 121.223 0.056 0.000 2.319 542 L HA 0.468 4.810 4.340 0.004 0.000 0.280 542 L C 0.136 177.041 176.870 0.059 0.000 1.099 542 L CA 0.735 55.600 54.840 0.042 0.000 0.828 542 L CB 0.501 42.577 42.059 0.028 0.000 1.150 542 L HN 0.671 nan 8.230 nan 0.000 0.442 543 E N 3.250 123.467 120.200 0.028 0.000 2.312 543 E HA 0.611 4.964 4.350 0.004 0.000 0.267 543 E C -1.494 175.062 176.600 -0.074 0.000 0.894 543 E CA -0.973 55.449 56.400 0.036 0.000 0.773 543 E CB 2.540 32.301 29.700 0.102 0.000 1.241 543 E HN 0.354 nan 8.360 nan 0.000 0.432 544 V N 2.898 122.743 119.914 -0.115 0.000 2.444 544 V HA 0.326 4.448 4.120 0.004 0.000 0.294 544 V C -2.458 173.615 176.094 -0.035 0.000 1.022 544 V CA -2.128 60.055 62.300 -0.194 0.000 0.850 544 V CB 1.424 32.899 31.823 -0.579 0.000 0.992 544 V HN 0.542 nan 8.190 nan 0.000 0.426 545 P HA 0.289 nan 4.420 nan 0.000 0.276 545 P C -0.707 176.642 177.300 0.081 0.000 1.235 545 P CA -0.183 62.927 63.100 0.017 0.000 0.772 545 P CB 0.472 32.179 31.700 0.011 0.000 0.871 546 I N 4.707 125.369 120.570 0.152 0.000 2.331 546 I HA 0.365 4.537 4.170 0.004 0.000 0.292 546 I C 0.982 177.287 176.117 0.312 0.000 0.998 546 I CA -0.326 61.124 61.300 0.251 0.000 1.267 546 I CB 0.371 38.604 38.000 0.388 0.000 1.386 546 I HN 0.453 nan 8.210 nan 0.000 0.476 547 R N 5.112 125.748 120.500 0.227 0.000 2.836 547 R HA 0.502 4.844 4.340 0.004 0.000 0.269 547 R C -1.237 175.087 176.300 0.041 0.000 1.010 547 R CA -0.712 55.526 56.100 0.231 0.000 0.930 547 R CB 2.103 32.535 30.300 0.220 0.000 1.218 547 R HN 0.575 nan 8.270 nan 0.000 0.473 548 H N 2.099 121.033 119.070 -0.226 0.000 2.472 548 H HA 0.301 4.859 4.556 0.004 0.000 0.338 548 H C -1.705 173.284 175.328 -0.565 0.000 1.133 548 H CA -2.050 53.698 56.048 -0.499 0.000 1.216 548 H CB 2.362 31.762 29.762 -0.605 0.000 1.497 548 H HN 0.353 nan 8.280 nan 0.000 0.500 549 P HA -0.071 nan 4.420 nan 0.000 0.222 549 P C 0.284 177.319 177.300 -0.441 0.000 1.147 549 P CA 1.230 63.692 63.100 -1.064 0.000 0.790 549 P CB 0.699 31.608 31.700 -1.318 0.000 0.780 550 K N -2.298 117.983 120.400 -0.197 0.000 2.474 550 K HA 0.173 4.496 4.320 0.004 0.000 0.202 550 K C 0.039 176.484 176.600 -0.258 0.000 1.248 550 K CA -0.014 56.108 56.287 -0.274 0.000 0.946 550 K CB 0.418 32.665 32.500 -0.422 0.000 1.102 550 K HN 0.002 nan 8.250 nan 0.000 0.541 551 F N 2.141 121.919 119.950 -0.287 0.000 2.350 551 F HA 0.149 4.679 4.527 0.004 0.000 0.365 551 F C 1.068 176.538 175.800 -0.550 0.000 1.122 551 F CA -1.798 55.797 58.000 -0.676 0.000 1.139 551 F CB 1.000 39.150 39.000 -1.416 0.000 1.220 551 F HN -0.026 nan 8.300 nan 0.000 0.499 552 D N 3.510 123.843 120.400 -0.112 0.000 2.312 552 D HA -0.145 4.498 4.640 0.004 0.000 0.211 552 D C 1.859 178.194 176.300 0.058 0.000 0.964 552 D CA 0.932 54.933 54.000 0.002 0.000 0.877 552 D CB 0.060 40.908 40.800 0.080 0.000 0.924 552 D HN 0.621 nan 8.370 nan 0.000 0.515 553 W N -0.780 120.620 121.300 0.166 0.000 2.678 553 W HA 0.022 4.684 4.660 0.004 0.000 0.256 553 W C 1.221 177.810 176.519 0.115 0.000 1.280 553 W CA -0.485 56.918 57.345 0.096 0.000 1.345 553 W CB -1.202 28.269 29.460 0.018 0.000 1.118 553 W HN -0.089 nan 8.180 nan 0.000 0.629 554 F N 3.885 123.675 119.950 -0.268 0.000 2.091 554 F HA -0.283 4.246 4.527 0.004 0.000 0.299 554 F C 2.772 178.620 175.800 0.081 0.000 1.103 554 F CA 3.369 61.296 58.000 -0.123 0.000 1.228 554 F CB -0.368 38.468 39.000 -0.273 0.000 0.984 554 F HN -0.126 nan 8.300 nan 0.000 0.477 555 K N -0.409 120.170 120.400 0.298 0.000 2.218 555 K HA -0.216 4.106 4.320 0.004 0.000 0.205 555 K C 1.274 177.959 176.600 0.141 0.000 1.046 555 K CA 2.022 58.441 56.287 0.222 0.000 0.933 555 K CB -0.693 31.908 32.500 0.169 0.000 0.728 555 K HN 0.245 nan 8.250 nan 0.000 0.454 556 D N 1.011 121.500 120.400 0.148 0.000 2.378 556 D HA -0.029 4.613 4.640 0.004 0.000 0.227 556 D C 1.602 177.945 176.300 0.072 0.000 1.012 556 D CA 0.587 54.657 54.000 0.116 0.000 0.905 556 D CB 0.119 41.005 40.800 0.144 0.000 0.895 556 D HN 0.327 nan 8.370 nan 0.000 0.532 557 L N -0.197 121.040 121.223 0.023 0.000 2.478 557 L HA 0.063 4.405 4.340 0.004 0.000 0.223 557 L C 1.498 178.377 176.870 0.015 0.000 1.140 557 L CA 0.402 55.219 54.840 -0.038 0.000 0.842 557 L CB -0.227 41.700 42.059 -0.220 0.000 0.953 557 L HN 0.063 nan 8.230 nan 0.000 0.452 558 G N 0.950 109.774 108.800 0.039 0.000 2.221 558 G HA2 -0.275 3.687 3.960 0.004 0.000 0.265 558 G HA3 -0.275 3.687 3.960 0.004 0.000 0.265 558 G C 0.038 174.953 174.900 0.024 0.000 1.041 558 G CA -0.059 45.077 45.100 0.060 0.000 0.807 558 G HN 0.232 nan 8.290 nan 0.000 0.502 559 L N -0.480 120.722 121.223 -0.034 0.000 2.357 559 L HA 0.787 5.130 4.340 0.004 0.000 0.273 559 L C 0.672 177.418 176.870 -0.207 0.000 1.080 559 L CA -0.475 54.264 54.840 -0.169 0.000 0.803 559 L CB 1.558 43.529 42.059 -0.147 0.000 1.174 559 L HN 0.510 nan 8.230 nan 0.000 0.443 560 K N 0.989 121.113 120.400 -0.460 0.000 2.607 560 K HA 0.484 4.807 4.320 0.004 0.000 0.287 560 K C -2.003 174.649 176.600 0.086 0.000 0.996 560 K CA -1.060 55.120 56.287 -0.179 0.000 0.876 560 K CB 2.186 34.515 32.500 -0.286 0.000 1.496 560 K HN 0.589 nan 8.250 nan 0.000 0.415 561 W N 1.713 123.050 121.300 0.062 0.000 3.042 561 W HA 0.389 5.052 4.660 0.005 0.000 0.342 561 W C -1.306 175.342 176.519 0.215 0.000 1.240 561 W CA -0.867 56.599 57.345 0.202 0.000 1.166 561 W CB 1.736 31.179 29.460 -0.028 0.000 1.469 561 W HN 0.703 nan 8.180 nan 0.000 0.579 562 Y N 0.024 120.279 120.300 -0.075 0.000 2.316 562 Y HA 0.602 5.154 4.550 0.004 0.000 0.324 562 Y C 0.944 177.054 175.900 0.350 0.000 1.267 562 Y CA -0.112 58.000 58.100 0.020 0.000 1.311 562 Y CB 0.429 38.761 38.460 -0.214 0.000 1.267 562 Y HN 0.419 nan 8.280 nan 0.000 0.516 563 G N 1.021 110.056 108.800 0.392 0.000 2.603 563 G HA2 0.036 3.998 3.960 0.004 0.000 0.214 563 G HA3 0.036 3.998 3.960 0.004 0.000 0.214 563 G C -0.367 174.879 174.900 0.577 0.000 1.140 563 G CA -0.017 45.373 45.100 0.483 0.000 0.800 563 G HN 0.532 nan 8.290 nan 0.000 0.533 564 L N 2.644 124.161 121.223 0.491 0.000 2.264 564 L HA 0.487 4.830 4.340 0.004 0.000 0.287 564 L C -2.355 174.683 176.870 0.279 0.000 1.039 564 L CA -2.587 52.448 54.840 0.325 0.000 0.829 564 L CB 1.623 43.801 42.059 0.198 0.000 1.211 564 L HN -0.185 nan 8.230 nan 0.000 0.427 565 P HA 0.316 nan 4.420 nan 0.000 0.292 565 P C -1.330 175.879 177.300 -0.152 0.000 1.326 565 P CA -0.356 62.630 63.100 -0.190 0.000 0.787 565 P CB 1.463 32.620 31.700 -0.906 0.000 0.903 566 A N 4.654 127.383 122.820 -0.152 0.000 2.763 566 A HA 0.356 4.679 4.320 0.004 0.000 0.325 566 A C -0.068 177.265 177.584 -0.418 0.000 1.209 566 A CA -0.647 51.222 52.037 -0.279 0.000 0.764 566 A CB 0.379 19.231 19.000 -0.248 0.000 1.120 566 A HN 0.307 nan 8.150 nan 0.000 0.463 567 V N 2.404 121.940 119.914 -0.631 0.000 2.617 567 V HA 0.115 4.237 4.120 0.004 0.000 0.304 567 V C 1.322 176.967 176.094 -0.749 0.000 1.040 567 V CA 1.621 63.507 62.300 -0.690 0.000 1.149 567 V CB 0.949 32.248 31.823 -0.872 0.000 0.914 567 V HN 1.089 nan 8.190 nan 0.000 0.487 568 S N 1.426 116.884 115.700 -0.402 0.000 2.900 568 S HA 0.088 4.560 4.470 0.004 0.000 0.253 568 S C 0.675 175.202 174.600 -0.122 0.000 1.029 568 S CA -0.049 57.998 58.200 -0.255 0.000 1.096 568 S CB -0.076 63.011 63.200 -0.188 0.000 1.067 568 S HN 0.831 nan 8.310 nan 0.000 0.610 569 N N 0.965 119.593 118.700 -0.119 0.000 2.204 569 N HA 0.330 5.072 4.740 0.004 0.000 0.219 569 N C 0.010 175.534 175.510 0.023 0.000 1.151 569 N CA -0.354 52.662 53.050 -0.056 0.000 0.867 569 N CB -0.213 38.216 38.487 -0.095 0.000 1.043 569 N HN 0.376 nan 8.380 nan 0.000 0.516 570 M N 0.317 119.967 119.600 0.083 0.000 2.369 570 M HA 0.376 4.859 4.480 0.004 0.000 0.291 570 M C -0.497 175.941 176.300 0.230 0.000 1.178 570 M CA -0.885 54.535 55.300 0.199 0.000 0.996 570 M CB 1.708 34.481 32.600 0.289 0.000 1.472 570 M HN 0.036 nan 8.290 nan 0.000 0.496 571 L N 1.911 123.275 121.223 0.235 0.000 2.341 571 L HA 0.544 4.887 4.340 0.004 0.000 0.278 571 L C -1.518 175.487 176.870 0.225 0.000 1.005 571 L CA -0.959 54.001 54.840 0.200 0.000 0.818 571 L CB 1.460 43.583 42.059 0.108 0.000 1.259 571 L HN 0.558 nan 8.230 nan 0.000 0.418 572 L N 4.927 126.282 121.223 0.220 0.000 2.265 572 L HA 0.451 4.794 4.340 0.004 0.000 0.289 572 L C -0.435 176.464 176.870 0.048 0.000 1.033 572 L CA 0.248 55.111 54.840 0.037 0.000 0.814 572 L CB 1.280 43.364 42.059 0.042 0.000 1.203 572 L HN 0.698 nan 8.230 nan 0.000 0.423 573 E N 5.858 126.006 120.200 -0.086 0.000 2.151 573 E HA 0.532 4.885 4.350 0.004 0.000 0.275 573 E C -1.438 175.089 176.600 -0.121 0.000 0.936 573 E CA -0.541 55.822 56.400 -0.062 0.000 0.777 573 E CB 1.032 30.688 29.700 -0.074 0.000 1.108 573 E HN 0.731 nan 8.360 nan 0.000 0.401 574 I N 3.501 124.004 120.570 -0.112 0.000 2.512 574 I HA 0.290 4.463 4.170 0.004 0.000 0.287 574 I C 0.612 176.488 176.117 -0.401 0.000 1.069 574 I CA -0.750 60.353 61.300 -0.329 0.000 1.056 574 I CB 2.033 39.813 38.000 -0.365 0.000 1.229 574 I HN 0.880 nan 8.210 nan 0.000 0.429 575 G N 4.199 112.733 108.800 -0.442 0.000 2.379 575 G HA2 -0.115 3.847 3.960 0.004 0.000 0.297 575 G HA3 -0.115 3.847 3.960 0.004 0.000 0.297 575 G C 1.055 175.986 174.900 0.052 0.000 1.004 575 G CA 0.891 45.931 45.100 -0.100 0.000 0.921 575 G HN 1.578 nan 8.290 nan 0.000 0.511 576 G N -1.913 106.880 108.800 -0.011 0.000 2.253 576 G HA2 -0.257 3.706 3.960 0.004 0.000 0.251 576 G HA3 -0.257 3.706 3.960 0.004 0.000 0.251 576 G C 0.578 175.446 174.900 -0.053 0.000 0.998 576 G CA 0.465 45.571 45.100 0.009 0.000 0.621 576 G HN 1.302 nan 8.290 nan 0.000 0.524 577 L N 1.121 122.263 121.223 -0.135 0.000 2.397 577 L HA 0.485 4.828 4.340 0.004 0.000 0.271 577 L C 0.352 177.008 176.870 -0.357 0.000 1.148 577 L CA -0.193 54.456 54.840 -0.319 0.000 0.825 577 L CB 0.796 42.553 42.059 -0.504 0.000 1.117 577 L HN 0.216 nan 8.230 nan 0.000 0.456 578 E N 3.109 123.045 120.200 -0.440 0.000 2.129 578 E HA 0.316 4.668 4.350 0.004 0.000 0.268 578 E C -1.391 174.944 176.600 -0.441 0.000 0.900 578 E CA -0.335 55.881 56.400 -0.306 0.000 0.755 578 E CB 1.241 30.849 29.700 -0.153 0.000 1.117 578 E HN 0.288 nan 8.360 nan 0.000 0.410 579 F N 2.068 121.993 119.950 -0.042 0.000 2.309 579 F HA 0.078 4.608 4.527 0.004 0.000 0.366 579 F C 1.586 177.422 175.800 0.059 0.000 1.104 579 F CA -0.465 57.531 58.000 -0.006 0.000 1.179 579 F CB 0.983 39.960 39.000 -0.038 0.000 1.437 579 F HN 0.422 nan 8.300 nan 0.000 0.528 580 S N 1.292 117.096 115.700 0.174 0.000 2.515 580 S HA 0.185 4.657 4.470 0.004 0.000 0.231 580 S C 0.826 175.552 174.600 0.210 0.000 0.987 580 S CA 0.298 58.595 58.200 0.162 0.000 0.936 580 S CB 0.030 63.298 63.200 0.113 0.000 0.766 580 S HN 0.477 nan 8.310 nan 0.000 0.528 581 A N 0.954 123.950 122.820 0.293 0.000 2.409 581 A HA 0.583 4.905 4.320 0.004 0.000 0.300 581 A C -0.052 177.770 177.584 0.397 0.000 1.273 581 A CA -0.656 51.589 52.037 0.347 0.000 0.774 581 A CB 0.170 19.412 19.000 0.402 0.000 1.144 581 A HN 0.958 nan 8.150 nan 0.000 0.472 582 C N 0.763 120.245 119.300 0.304 0.000 3.246 582 C HA 0.460 4.923 4.460 0.004 0.000 0.204 582 C C -2.588 172.552 174.990 0.250 0.000 1.879 582 C CA -1.978 57.196 59.018 0.261 0.000 1.318 582 C CB -0.339 27.595 27.740 0.323 0.000 2.288 582 C HN 0.575 nan 8.230 nan 0.000 0.530 583 P HA 0.196 nan 4.420 nan 0.000 0.262 583 P C -0.579 176.763 177.300 0.069 0.000 1.182 583 P CA 1.179 64.257 63.100 -0.037 0.000 0.761 583 P CB 0.282 31.945 31.700 -0.062 0.000 0.795 584 F N 0.234 120.140 119.950 -0.074 0.000 2.588 584 F HA 0.776 5.306 4.527 0.004 0.000 0.314 584 F C -0.582 175.146 175.800 -0.121 0.000 1.069 584 F CA -1.250 56.710 58.000 -0.066 0.000 0.931 584 F CB 1.609 40.432 39.000 -0.295 0.000 1.260 584 F HN 0.383 nan 8.300 nan 0.000 0.465 585 S N 0.236 116.036 115.700 0.167 0.000 2.588 585 S HA 0.963 5.435 4.470 0.004 0.000 0.275 585 S C -0.693 173.874 174.600 -0.055 0.000 1.130 585 S CA -0.190 58.035 58.200 0.042 0.000 0.855 585 S CB 1.533 64.828 63.200 0.159 0.000 1.116 585 S HN 1.450 nan 8.310 nan 0.000 0.472 586 G N -0.104 108.622 108.800 -0.124 0.000 3.366 586 G HA2 0.745 4.707 3.960 0.004 0.000 0.179 586 G HA3 0.745 4.707 3.960 0.004 0.000 0.179 586 G C -1.625 173.289 174.900 0.024 0.000 1.143 586 G CA -0.370 44.582 45.100 -0.248 0.000 0.810 586 G HN 1.137 nan 8.290 nan 0.000 0.697 587 W N -1.527 119.781 121.300 0.014 0.000 3.083 587 W HA 0.792 5.454 4.660 0.004 0.000 0.333 587 W C -1.555 174.981 176.519 0.028 0.000 1.217 587 W CA -2.126 55.250 57.345 0.052 0.000 1.170 587 W CB 0.429 29.960 29.460 0.118 0.000 1.437 587 W HN 0.464 nan 8.180 nan 0.000 0.557 588 Y N 2.497 122.996 120.300 0.332 0.000 2.326 588 Y HA 0.290 4.842 4.550 0.004 0.000 0.333 588 Y C 0.892 176.857 175.900 0.108 0.000 1.240 588 Y CA -0.535 57.640 58.100 0.125 0.000 1.365 588 Y CB 1.195 39.636 38.460 -0.031 0.000 1.289 588 Y HN 0.420 nan 8.280 nan 0.000 0.548 589 M N 2.106 121.855 119.600 0.250 0.000 2.238 589 M HA 0.334 4.816 4.480 0.004 0.000 0.350 589 M C 1.110 177.410 176.300 -0.001 0.000 1.138 589 M CA -0.058 55.316 55.300 0.124 0.000 1.040 589 M CB 1.303 33.954 32.600 0.085 0.000 1.639 589 M HN 0.884 nan 8.290 nan 0.000 0.451 590 G N 1.500 110.255 108.800 -0.075 0.000 2.556 590 G HA2 -0.320 3.643 3.960 0.004 0.000 0.220 590 G HA3 -0.320 3.643 3.960 0.004 0.000 0.220 590 G C 1.139 175.888 174.900 -0.252 0.000 1.156 590 G CA 1.839 46.811 45.100 -0.212 0.000 0.766 590 G HN 0.886 nan 8.290 nan 0.000 0.583 591 T N -0.799 113.655 114.554 -0.168 0.000 2.897 591 T HA -0.048 4.304 4.350 0.004 0.000 0.271 591 T C 1.913 176.461 174.700 -0.253 0.000 1.084 591 T CA 1.667 63.628 62.100 -0.231 0.000 1.123 591 T CB -0.275 68.428 68.868 -0.275 0.000 0.865 591 T HN 0.555 nan 8.240 nan 0.000 0.496 592 E N 0.936 121.005 120.200 -0.219 0.000 2.077 592 E HA -0.043 4.310 4.350 0.004 0.000 0.193 592 E C 2.123 178.471 176.600 -0.419 0.000 0.989 592 E CA 1.419 57.703 56.400 -0.193 0.000 0.800 592 E CB -0.276 29.455 29.700 0.051 0.000 0.746 592 E HN 0.599 nan 8.360 nan 0.000 0.452 593 I N 0.363 120.503 120.570 -0.717 0.000 2.270 593 I HA -0.064 4.109 4.170 0.004 0.000 0.239 593 I C 2.640 178.180 176.117 -0.963 0.000 1.080 593 I CA 0.943 61.518 61.300 -1.208 0.000 1.383 593 I CB -0.665 36.428 38.000 -1.511 0.000 1.097 593 I HN 0.111 nan 8.210 nan 0.000 0.420 594 G N 0.869 109.304 108.800 -0.609 0.000 2.418 594 G HA2 -0.146 3.817 3.960 0.004 0.000 0.217 594 G HA3 -0.146 3.817 3.960 0.004 0.000 0.217 594 G C 1.620 176.437 174.900 -0.139 0.000 1.158 594 G CA 1.170 46.102 45.100 -0.281 0.000 0.771 594 G HN 0.227 nan 8.290 nan 0.000 0.545 595 V N 0.385 120.185 119.914 -0.191 0.000 2.391 595 V HA 0.050 4.172 4.120 0.004 0.000 0.237 595 V C 2.834 178.860 176.094 -0.113 0.000 1.046 595 V CA 1.110 63.331 62.300 -0.133 0.000 1.053 595 V CB -0.391 31.327 31.823 -0.175 0.000 0.704 595 V HN 0.126 nan 8.190 nan 0.000 0.475 596 R N 0.886 121.290 120.500 -0.160 0.000 2.056 596 R HA -0.058 4.285 4.340 0.004 0.000 0.227 596 R C 1.950 178.206 176.300 -0.073 0.000 1.149 596 R CA 1.626 57.657 56.100 -0.114 0.000 0.937 596 R CB -1.211 29.011 30.300 -0.130 0.000 0.835 596 R HN 0.489 nan 8.270 nan 0.000 0.430 597 D N 0.023 120.305 120.400 -0.197 0.000 2.178 597 D HA -0.129 4.513 4.640 0.004 0.000 0.202 597 D C 1.994 178.352 176.300 0.097 0.000 0.974 597 D CA 1.195 55.107 54.000 -0.147 0.000 0.841 597 D CB -0.202 40.190 40.800 -0.681 0.000 0.953 597 D HN 0.390 nan 8.370 nan 0.000 0.478 598 Y N -0.492 119.731 120.300 -0.128 0.000 2.389 598 Y HA 0.012 4.565 4.550 0.004 0.000 0.292 598 Y C 2.113 178.060 175.900 0.078 0.000 1.117 598 Y CA 0.138 58.242 58.100 0.007 0.000 1.195 598 Y CB 0.442 38.875 38.460 -0.045 0.000 1.076 598 Y HN -0.002 nan 8.280 nan 0.000 0.548 599 C N -0.474 118.935 119.300 0.182 0.000 3.038 599 C HA 0.166 4.628 4.460 0.004 0.000 0.279 599 C C 0.195 175.230 174.990 0.074 0.000 1.276 599 C CA -0.717 58.372 59.018 0.119 0.000 1.697 599 C CB -0.929 26.855 27.740 0.074 0.000 2.032 599 C HN 0.229 nan 8.230 nan 0.000 0.636 600 D N 1.497 121.938 120.400 0.068 0.000 2.443 600 D HA 0.015 4.657 4.640 0.004 0.000 0.239 600 D C 0.863 177.202 176.300 0.065 0.000 1.136 600 D CA 0.513 54.540 54.000 0.045 0.000 0.879 600 D CB 0.371 41.198 40.800 0.044 0.000 1.195 600 D HN 0.344 nan 8.370 nan 0.000 0.443 601 N N -0.006 118.722 118.700 0.045 0.000 2.205 601 N HA -0.130 4.613 4.740 0.004 0.000 0.186 601 N C 0.895 176.435 175.510 0.050 0.000 1.015 601 N CA 0.687 53.767 53.050 0.050 0.000 0.862 601 N CB 0.168 38.678 38.487 0.038 0.000 0.986 601 N HN 0.134 nan 8.380 nan 0.000 0.429 602 S N -0.194 115.535 115.700 0.048 0.000 2.631 602 S HA 0.196 4.668 4.470 0.004 0.000 0.217 602 S C 0.780 175.415 174.600 0.058 0.000 0.958 602 S CA 0.078 58.305 58.200 0.046 0.000 0.920 602 S CB 0.281 63.507 63.200 0.043 0.000 0.776 602 S HN 0.198 nan 8.310 nan 0.000 0.517 603 R N -0.093 120.460 120.500 0.089 0.000 2.647 603 R HA 0.370 4.712 4.340 0.004 0.000 0.124 603 R C 0.789 177.160 176.300 0.117 0.000 1.294 603 R CA -0.465 55.720 56.100 0.142 0.000 1.060 603 R CB -1.034 29.410 30.300 0.240 0.000 1.282 603 R HN 0.164 nan 8.270 nan 0.000 0.430 604 Y N 1.648 122.062 120.300 0.190 0.000 2.509 604 Y HA -0.010 4.542 4.550 0.004 0.000 0.293 604 Y C 0.617 176.580 175.900 0.105 0.000 1.133 604 Y CA 1.069 59.268 58.100 0.165 0.000 1.283 604 Y CB -0.373 38.235 38.460 0.246 0.000 1.001 604 Y HN 0.550 nan 8.280 nan 0.000 0.555 605 N N 1.039 119.872 118.700 0.222 0.000 2.669 605 N HA -0.221 4.521 4.740 0.004 0.000 0.266 605 N C 0.477 176.070 175.510 0.138 0.000 1.024 605 N CA 0.333 53.471 53.050 0.146 0.000 0.766 605 N CB -0.944 37.600 38.487 0.095 0.000 0.898 605 N HN 0.623 nan 8.380 nan 0.000 0.548 606 I N -2.369 118.290 120.570 0.147 0.000 3.883 606 I HA 0.071 4.244 4.170 0.004 0.000 0.326 606 I C 1.660 177.849 176.117 0.120 0.000 1.283 606 I CA -0.429 60.933 61.300 0.103 0.000 1.161 606 I CB -0.030 37.992 38.000 0.037 0.000 1.012 606 I HN 0.235 nan 8.210 nan 0.000 0.421 607 L N 1.247 122.562 121.223 0.153 0.000 2.013 607 L HA -0.189 4.154 4.340 0.004 0.000 0.212 607 L C 2.731 179.787 176.870 0.309 0.000 1.073 607 L CA 1.857 56.820 54.840 0.206 0.000 0.753 607 L CB -0.495 41.653 42.059 0.150 0.000 0.890 607 L HN 0.371 nan 8.230 nan 0.000 0.432 608 E N -0.287 120.086 120.200 0.289 0.000 2.023 608 E HA -0.311 4.041 4.350 0.004 0.000 0.196 608 E C 2.036 178.667 176.600 0.051 0.000 1.003 608 E CA 1.573 58.093 56.400 0.200 0.000 0.809 608 E CB -0.186 29.578 29.700 0.107 0.000 0.755 608 E HN 0.479 nan 8.360 nan 0.000 0.449 609 E N 0.765 120.981 120.200 0.027 0.000 2.118 609 E HA -0.185 4.167 4.350 0.004 0.000 0.195 609 E C 2.124 178.685 176.600 -0.065 0.000 0.992 609 E CA 1.134 57.510 56.400 -0.040 0.000 0.804 609 E CB 0.177 29.856 29.700 -0.033 0.000 0.741 609 E HN 0.034 nan 8.360 nan 0.000 0.458 610 V N 0.874 120.801 119.914 0.022 0.000 2.453 610 V HA -0.182 3.941 4.120 0.004 0.000 0.247 610 V C 2.400 178.525 176.094 0.052 0.000 1.048 610 V CA 1.568 63.912 62.300 0.073 0.000 1.049 610 V CB -0.499 31.442 31.823 0.196 0.000 0.672 610 V HN 0.417 nan 8.190 nan 0.000 0.457 611 A N -0.162 122.724 122.820 0.109 0.000 1.969 611 A HA -0.198 4.125 4.320 0.004 0.000 0.218 611 A C 2.270 179.785 177.584 -0.115 0.000 1.169 611 A CA 1.692 53.791 52.037 0.104 0.000 0.635 611 A CB -0.341 18.845 19.000 0.310 0.000 0.810 611 A HN 0.544 nan 8.150 nan 0.000 0.445 612 K N -0.066 120.220 120.400 -0.190 0.000 1.985 612 K HA -0.132 4.190 4.320 0.004 0.000 0.210 612 K C 1.877 178.255 176.600 -0.370 0.000 1.047 612 K CA 1.417 57.547 56.287 -0.263 0.000 0.932 612 K CB -0.205 32.152 32.500 -0.238 0.000 0.716 612 K HN 0.176 nan 8.250 nan 0.000 0.439 613 K N 0.643 120.721 120.400 -0.536 0.000 2.218 613 K HA -0.129 4.193 4.320 0.004 0.000 0.205 613 K C 1.845 177.839 176.600 -1.010 0.000 1.046 613 K CA 1.445 57.124 56.287 -1.013 0.000 0.933 613 K CB -0.185 31.264 32.500 -1.751 0.000 0.728 613 K HN 0.326 nan 8.250 nan 0.000 0.454 614 M N 0.303 119.560 119.600 -0.572 0.000 2.561 614 M HA -0.014 4.469 4.480 0.004 0.000 0.238 614 M C -0.086 176.088 176.300 -0.211 0.000 1.131 614 M CA 0.190 55.298 55.300 -0.319 0.000 1.046 614 M CB -0.049 32.492 32.600 -0.098 0.000 1.532 614 M HN 0.116 nan 8.290 nan 0.000 0.497 615 D N 2.548 122.804 120.400 -0.240 0.000 2.812 615 D HA -0.174 4.468 4.640 0.004 0.000 0.237 615 D C -1.198 175.039 176.300 -0.104 0.000 1.162 615 D CA 0.502 54.399 54.000 -0.172 0.000 0.740 615 D CB -0.585 40.124 40.800 -0.151 0.000 1.000 615 D HN 0.323 nan 8.370 nan 0.000 0.416 616 L N 1.081 122.247 121.223 -0.094 0.000 2.344 616 L HA 0.281 4.623 4.340 0.004 0.000 0.272 616 L C 0.923 177.742 176.870 -0.085 0.000 1.035 616 L CA -0.895 53.932 54.840 -0.022 0.000 0.807 616 L CB 1.167 43.281 42.059 0.092 0.000 1.237 616 L HN 0.017 nan 8.230 nan 0.000 0.442 617 D N 2.759 123.144 120.400 -0.025 0.000 2.357 617 D HA 0.068 4.710 4.640 0.004 0.000 0.265 617 D C 0.354 176.567 176.300 -0.145 0.000 1.334 617 D CA 0.373 54.337 54.000 -0.060 0.000 0.984 617 D CB 0.688 41.495 40.800 0.012 0.000 1.077 617 D HN 0.370 nan 8.370 nan 0.000 0.514 618 M N 2.831 122.198 119.600 -0.389 0.000 2.453 618 M HA 0.163 4.645 4.480 0.004 0.000 0.239 618 M C 1.687 177.755 176.300 -0.387 0.000 1.151 618 M CA -0.197 54.601 55.300 -0.836 0.000 0.989 618 M CB 0.516 32.416 32.600 -1.167 0.000 1.548 618 M HN 0.163 nan 8.290 nan 0.000 0.479 619 R N 1.835 122.236 120.500 -0.166 0.000 2.073 619 R HA -0.018 4.325 4.340 0.004 0.000 0.229 619 R C 0.313 176.624 176.300 0.018 0.000 1.120 619 R CA 0.959 57.017 56.100 -0.069 0.000 0.967 619 R CB 0.002 30.275 30.300 -0.044 0.000 0.862 619 R HN 0.334 nan 8.270 nan 0.000 0.436 620 K N -0.203 120.246 120.400 0.082 0.000 2.443 620 K HA 0.242 4.564 4.320 0.004 0.000 0.252 620 K C 0.387 177.133 176.600 0.242 0.000 0.933 620 K CA -0.385 55.982 56.287 0.133 0.000 0.792 620 K CB 1.986 34.536 32.500 0.084 0.000 1.185 620 K HN -0.134 nan 8.250 nan 0.000 0.425 621 T N -1.373 113.317 114.554 0.226 0.000 2.737 621 T HA -0.255 4.097 4.350 0.004 0.000 0.269 621 T C 1.855 176.614 174.700 0.098 0.000 1.040 621 T CA 1.891 64.097 62.100 0.177 0.000 1.142 621 T CB -0.618 68.293 68.868 0.071 0.000 0.861 621 T HN 0.687 nan 8.240 nan 0.000 0.456 622 S N 1.937 117.689 115.700 0.087 0.000 2.584 622 S HA -0.071 4.401 4.470 0.004 0.000 0.240 622 S C 2.024 176.669 174.600 0.074 0.000 0.975 622 S CA 0.874 59.109 58.200 0.058 0.000 0.949 622 S CB -0.967 62.261 63.200 0.048 0.000 0.761 622 S HN 0.818 nan 8.310 nan 0.000 0.536 623 S N 1.448 117.227 115.700 0.131 0.000 2.562 623 S HA 0.246 4.719 4.470 0.004 0.000 0.221 623 S C 0.913 175.592 174.600 0.132 0.000 0.975 623 S CA 0.090 58.376 58.200 0.144 0.000 0.918 623 S CB -0.976 62.346 63.200 0.203 0.000 0.772 623 S HN 0.652 nan 8.310 nan 0.000 0.531 624 L N 1.128 122.393 121.223 0.070 0.000 3.678 624 L HA -0.174 4.168 4.340 0.004 0.000 0.425 624 L C 1.581 178.449 176.870 -0.002 0.000 1.240 624 L CA 0.656 55.477 54.840 -0.032 0.000 0.876 624 L CB -2.404 39.650 42.059 -0.008 0.000 1.766 624 L HN 0.737 nan 8.230 nan 0.000 0.917 625 W N -0.209 121.106 121.300 0.024 0.000 2.402 625 W HA -0.102 4.561 4.660 0.004 0.000 0.286 625 W C 1.730 178.271 176.519 0.036 0.000 1.221 625 W CA 1.136 58.497 57.345 0.027 0.000 1.257 625 W CB -0.599 28.868 29.460 0.012 0.000 1.120 625 W HN 0.270 nan 8.180 nan 0.000 0.551 626 K N 1.075 120.932 120.400 -0.905 0.000 2.057 626 K HA -0.159 4.164 4.320 0.004 0.000 0.207 626 K C 1.538 177.971 176.600 -0.277 0.000 1.049 626 K CA 2.364 58.168 56.287 -0.806 0.000 0.931 626 K CB -0.292 31.601 32.500 -1.012 0.000 0.714 626 K HN 0.020 nan 8.250 nan 0.000 0.440 627 D N 0.510 120.783 120.400 -0.212 0.000 2.117 627 D HA -0.145 4.497 4.640 0.004 0.000 0.198 627 D C 1.954 178.256 176.300 0.003 0.000 0.982 627 D CA 1.042 54.990 54.000 -0.087 0.000 0.828 627 D CB 0.010 40.768 40.800 -0.071 0.000 0.967 627 D HN 0.198 nan 8.370 nan 0.000 0.464 628 Q N 0.144 119.972 119.800 0.047 0.000 2.084 628 Q HA -0.082 4.261 4.340 0.004 0.000 0.202 628 Q C 2.293 178.393 176.000 0.167 0.000 0.978 628 Q CA 1.326 57.200 55.803 0.118 0.000 0.844 628 Q CB -0.171 28.656 28.738 0.150 0.000 0.898 628 Q HN 0.307 nan 8.270 nan 0.000 0.426 629 A N 0.795 123.725 122.820 0.182 0.000 1.930 629 A HA -0.169 4.153 4.320 0.004 0.000 0.217 629 A C 2.034 179.744 177.584 0.210 0.000 1.175 629 A CA 1.001 53.181 52.037 0.239 0.000 0.627 629 A CB -0.573 18.587 19.000 0.267 0.000 0.815 629 A HN 0.335 nan 8.150 nan 0.000 0.443 630 L N 0.048 121.342 121.223 0.118 0.000 1.989 630 L HA -0.143 4.200 4.340 0.004 0.000 0.211 630 L C 2.424 179.356 176.870 0.103 0.000 1.071 630 L CA 2.074 56.966 54.840 0.087 0.000 0.749 630 L CB -0.635 41.428 42.059 0.005 0.000 0.890 630 L HN 0.166 nan 8.230 nan 0.000 0.431 631 V N -0.032 119.942 119.914 0.099 0.000 2.282 631 V HA -0.297 3.825 4.120 0.004 0.000 0.249 631 V C 2.693 178.871 176.094 0.141 0.000 1.057 631 V CA 1.977 64.340 62.300 0.105 0.000 1.032 631 V CB -0.776 31.111 31.823 0.106 0.000 0.645 631 V HN 0.481 nan 8.190 nan 0.000 0.447 632 E N -0.027 120.309 120.200 0.226 0.000 2.038 632 E HA -0.214 4.139 4.350 0.004 0.000 0.195 632 E C 2.138 178.891 176.600 0.255 0.000 1.000 632 E CA 1.623 58.219 56.400 0.327 0.000 0.803 632 E CB -0.481 29.522 29.700 0.505 0.000 0.750 632 E HN 0.594 nan 8.360 nan 0.000 0.448 633 I N 1.665 122.423 120.570 0.313 0.000 2.208 633 I HA -0.281 3.891 4.170 0.004 0.000 0.245 633 I C 2.124 178.321 176.117 0.133 0.000 1.097 633 I CA 0.959 62.459 61.300 0.334 0.000 1.363 633 I CB -0.299 37.943 38.000 0.404 0.000 1.051 633 I HN 0.088 nan 8.210 nan 0.000 0.413 634 N N 0.653 119.401 118.700 0.080 0.000 2.331 634 N HA -0.065 4.678 4.740 0.004 0.000 0.180 634 N C 1.971 177.460 175.510 -0.035 0.000 1.019 634 N CA 1.165 54.216 53.050 0.003 0.000 0.881 634 N CB 0.053 38.542 38.487 0.003 0.000 0.972 634 N HN 0.368 nan 8.380 nan 0.000 0.435 635 I N 1.227 121.765 120.570 -0.053 0.000 2.252 635 I HA -0.210 3.963 4.170 0.004 0.000 0.245 635 I C 2.397 178.371 176.117 -0.238 0.000 1.102 635 I CA 0.660 61.868 61.300 -0.152 0.000 1.385 635 I CB -0.152 37.711 38.000 -0.229 0.000 1.064 635 I HN 0.046 nan 8.210 nan 0.000 0.414 636 A N 0.251 122.884 122.820 -0.312 0.000 1.902 636 A HA -0.149 4.173 4.320 0.004 0.000 0.217 636 A C 2.416 179.947 177.584 -0.088 0.000 1.181 636 A CA 1.640 53.456 52.037 -0.368 0.000 0.623 636 A CB -0.928 17.542 19.000 -0.882 0.000 0.818 636 A HN 0.224 nan 8.150 nan 0.000 0.443 637 V N 0.193 120.076 119.914 -0.052 0.000 2.255 637 V HA -0.282 3.840 4.120 0.004 0.000 0.247 637 V C 2.604 178.672 176.094 -0.043 0.000 1.051 637 V CA 2.109 64.388 62.300 -0.036 0.000 1.018 637 V CB -0.809 30.892 31.823 -0.204 0.000 0.641 637 V HN 0.579 nan 8.190 nan 0.000 0.445 638 L N -1.309 119.866 121.223 -0.079 0.000 2.012 638 L HA -0.234 4.109 4.340 0.004 0.000 0.210 638 L C 2.513 179.409 176.870 0.044 0.000 1.073 638 L CA 2.207 57.021 54.840 -0.043 0.000 0.748 638 L CB -0.773 41.263 42.059 -0.039 0.000 0.891 638 L HN 0.450 nan 8.230 nan 0.000 0.431 639 Y N 0.753 120.998 120.300 -0.092 0.000 2.097 639 Y HA -0.297 4.256 4.550 0.004 0.000 0.282 639 Y C 2.800 178.686 175.900 -0.023 0.000 1.152 639 Y CA 1.829 59.870 58.100 -0.098 0.000 1.136 639 Y CB -0.435 37.899 38.460 -0.210 0.000 0.975 639 Y HN 0.064 nan 8.280 nan 0.000 0.498 640 S N 0.328 115.965 115.700 -0.105 0.000 2.359 640 S HA -0.192 4.280 4.470 0.004 0.000 0.224 640 S C 1.805 176.368 174.600 -0.062 0.000 1.035 640 S CA 1.611 59.729 58.200 -0.136 0.000 1.018 640 S CB -0.824 62.428 63.200 0.087 0.000 0.876 640 S HN 0.441 nan 8.310 nan 0.000 0.448 641 F N 1.865 121.737 119.950 -0.131 0.000 2.102 641 F HA -0.113 4.417 4.527 0.004 0.000 0.298 641 F C 2.694 178.422 175.800 -0.119 0.000 1.105 641 F CA 1.140 59.088 58.000 -0.087 0.000 1.239 641 F CB -0.818 38.157 39.000 -0.042 0.000 0.991 641 F HN 0.211 nan 8.300 nan 0.000 0.474 642 Q N -0.547 119.280 119.800 0.045 0.000 2.084 642 Q HA -0.169 4.173 4.340 0.004 0.000 0.202 642 Q C 2.388 178.307 176.000 -0.135 0.000 0.978 642 Q CA 1.938 57.714 55.803 -0.045 0.000 0.844 642 Q CB -0.333 28.378 28.738 -0.045 0.000 0.898 642 Q HN 0.283 nan 8.270 nan 0.000 0.426 643 S N 1.178 116.717 115.700 -0.269 0.000 2.359 643 S HA -0.143 4.329 4.470 0.004 0.000 0.224 643 S C 1.123 175.612 174.600 -0.186 0.000 1.035 643 S CA 1.427 59.452 58.200 -0.293 0.000 1.018 643 S CB -0.238 62.662 63.200 -0.500 0.000 0.876 643 S HN 0.354 nan 8.310 nan 0.000 0.448 644 D N 0.814 121.105 120.400 -0.182 0.000 2.363 644 D HA 0.097 4.739 4.640 0.004 0.000 0.226 644 D C 0.143 176.371 176.300 -0.121 0.000 1.020 644 D CA 0.228 54.138 54.000 -0.149 0.000 0.892 644 D CB -0.203 40.487 40.800 -0.184 0.000 0.900 644 D HN 0.355 nan 8.370 nan 0.000 0.531 645 K N -0.657 119.682 120.400 -0.102 0.000 3.071 645 K HA -0.148 4.174 4.320 0.004 0.000 0.265 645 K C -0.740 175.819 176.600 -0.068 0.000 1.060 645 K CA 0.086 56.327 56.287 -0.076 0.000 0.767 645 K CB -1.640 30.817 32.500 -0.071 0.000 1.241 645 K HN 0.048 nan 8.250 nan 0.000 0.486 646 V N 1.389 121.266 119.914 -0.061 0.000 2.394 646 V HA 0.113 4.236 4.120 0.004 0.000 0.282 646 V C 0.905 177.060 176.094 0.101 0.000 1.031 646 V CA -0.586 61.698 62.300 -0.027 0.000 0.881 646 V CB 1.759 33.471 31.823 -0.184 0.000 0.982 646 V HN 0.211 nan 8.190 nan 0.000 0.451 647 T N 6.590 121.172 114.554 0.047 0.000 2.905 647 T HA 0.342 4.695 4.350 0.004 0.000 0.299 647 T C -0.225 174.560 174.700 0.142 0.000 1.024 647 T CA 0.970 63.043 62.100 -0.044 0.000 1.151 647 T CB -0.034 68.671 68.868 -0.273 0.000 0.987 647 T HN 0.591 nan 8.240 nan 0.000 0.535 648 I N 2.328 122.926 120.570 0.047 0.000 2.842 648 I HA 0.564 4.737 4.170 0.004 0.000 0.296 648 I C -1.663 174.501 176.117 0.078 0.000 1.538 648 I CA -0.885 60.493 61.300 0.130 0.000 0.994 648 I CB 1.802 39.828 38.000 0.042 0.000 1.372 648 I HN 0.451 nan 8.210 nan 0.000 0.478 649 V N 5.294 125.302 119.914 0.156 0.000 2.709 649 V HA 0.494 4.616 4.120 0.004 0.000 0.308 649 V C -1.124 175.018 176.094 0.080 0.000 1.062 649 V CA -0.261 62.119 62.300 0.134 0.000 0.901 649 V CB 2.267 34.245 31.823 0.259 0.000 1.003 649 V HN 0.876 nan 8.190 nan 0.000 0.425 650 D N 3.853 124.273 120.400 0.032 0.000 2.354 650 D HA 0.198 4.841 4.640 0.004 0.000 0.247 650 D C 1.284 177.562 176.300 -0.036 0.000 1.138 650 D CA 0.107 54.096 54.000 -0.018 0.000 0.958 650 D CB 0.481 41.230 40.800 -0.085 0.000 1.144 650 D HN 0.729 nan 8.370 nan 0.000 0.458 651 H N -0.086 118.914 119.070 -0.117 0.000 2.421 651 H HA -0.148 4.410 4.556 0.004 0.000 0.298 651 H C 1.069 176.312 175.328 -0.142 0.000 1.087 651 H CA 1.320 57.271 56.048 -0.162 0.000 1.330 651 H CB -0.619 28.986 29.762 -0.261 0.000 1.388 651 H HN 0.517 nan 8.280 nan 0.000 0.526 652 H N 0.789 119.674 119.070 -0.308 0.000 2.299 652 H HA -0.082 4.476 4.556 0.004 0.000 0.302 652 H C 2.526 177.837 175.328 -0.029 0.000 1.078 652 H CA 1.485 57.448 56.048 -0.142 0.000 1.323 652 H CB -0.230 29.410 29.762 -0.204 0.000 1.381 652 H HN 0.394 nan 8.280 nan 0.000 0.498 653 S N 0.432 116.185 115.700 0.088 0.000 2.356 653 S HA -0.114 4.358 4.470 0.004 0.000 0.223 653 S C 2.432 177.101 174.600 0.115 0.000 1.032 653 S CA 1.198 59.452 58.200 0.090 0.000 1.005 653 S CB -0.309 62.932 63.200 0.069 0.000 0.867 653 S HN 0.471 nan 8.310 nan 0.000 0.449 654 A N 0.835 123.724 122.820 0.115 0.000 1.902 654 A HA -0.082 4.240 4.320 0.004 0.000 0.217 654 A C 2.472 180.157 177.584 0.168 0.000 1.181 654 A CA 2.419 54.544 52.037 0.147 0.000 0.623 654 A CB -1.603 17.475 19.000 0.129 0.000 0.818 654 A HN 0.791 nan 8.150 nan 0.000 0.443 655 T N -2.232 112.408 114.554 0.144 0.000 2.857 655 T HA -0.116 4.236 4.350 0.004 0.000 0.266 655 T C 1.754 176.588 174.700 0.224 0.000 1.048 655 T CA 1.382 63.592 62.100 0.183 0.000 1.139 655 T CB -0.317 68.629 68.868 0.131 0.000 0.874 655 T HN 0.613 nan 8.240 nan 0.000 0.455 656 E N 1.102 121.406 120.200 0.173 0.000 2.077 656 E HA -0.140 4.212 4.350 0.004 0.000 0.193 656 E C 2.354 179.044 176.600 0.149 0.000 0.989 656 E CA 1.283 57.772 56.400 0.148 0.000 0.800 656 E CB -0.246 29.523 29.700 0.114 0.000 0.746 656 E HN 0.512 nan 8.360 nan 0.000 0.452 657 S N 0.099 115.896 115.700 0.163 0.000 2.368 657 S HA -0.155 4.317 4.470 0.004 0.000 0.225 657 S C 1.488 176.209 174.600 0.201 0.000 1.030 657 S CA 1.120 59.417 58.200 0.162 0.000 0.999 657 S CB -0.438 62.863 63.200 0.168 0.000 0.844 657 S HN 0.397 nan 8.310 nan 0.000 0.459 658 F N 2.258 122.279 119.950 0.119 0.000 2.171 658 F HA -0.098 4.431 4.527 0.004 0.000 0.300 658 F C 1.814 177.712 175.800 0.163 0.000 1.090 658 F CA 0.972 59.062 58.000 0.150 0.000 1.293 658 F CB -0.237 38.832 39.000 0.114 0.000 1.013 658 F HN 0.106 nan 8.300 nan 0.000 0.486 659 I N 0.624 121.247 120.570 0.088 0.000 2.226 659 I HA -0.282 3.890 4.170 0.004 0.000 0.245 659 I C 2.241 178.312 176.117 -0.076 0.000 1.100 659 I CA 1.491 62.784 61.300 -0.012 0.000 1.374 659 I CB -1.224 36.833 38.000 0.094 0.000 1.057 659 I HN 0.208 nan 8.210 nan 0.000 0.413 660 K N -0.403 119.993 120.400 -0.007 0.000 2.026 660 K HA -0.247 4.075 4.320 0.004 0.000 0.208 660 K C 2.182 178.758 176.600 -0.039 0.000 1.048 660 K CA 1.603 57.886 56.287 -0.007 0.000 0.929 660 K CB -0.437 32.085 32.500 0.037 0.000 0.713 660 K HN 0.323 nan 8.250 nan 0.000 0.439 661 H N 0.948 119.944 119.070 -0.123 0.000 2.352 661 H HA -0.086 4.472 4.556 0.004 0.000 0.299 661 H C 2.056 177.259 175.328 -0.208 0.000 1.097 661 H CA 2.039 58.003 56.048 -0.140 0.000 1.311 661 H CB -0.049 29.630 29.762 -0.139 0.000 1.377 661 H HN 0.080 nan 8.280 nan 0.000 0.504 662 M N 0.078 119.358 119.600 -0.534 0.000 2.086 662 M HA -0.177 4.305 4.480 0.004 0.000 0.261 662 M C 2.061 178.276 176.300 -0.142 0.000 1.067 662 M CA 2.161 57.191 55.300 -0.450 0.000 1.116 662 M CB -0.045 32.267 32.600 -0.480 0.000 1.348 662 M HN 0.445 nan 8.290 nan 0.000 0.407 663 E N 0.005 120.123 120.200 -0.137 0.000 2.085 663 E HA -0.256 4.097 4.350 0.004 0.000 0.194 663 E C 1.687 178.274 176.600 -0.021 0.000 0.994 663 E CA 1.608 57.969 56.400 -0.065 0.000 0.801 663 E CB -0.302 29.355 29.700 -0.072 0.000 0.743 663 E HN 0.539 nan 8.360 nan 0.000 0.453 664 N N 0.895 119.548 118.700 -0.077 0.000 2.069 664 N HA -0.206 4.536 4.740 0.004 0.000 0.191 664 N C 1.650 177.119 175.510 -0.069 0.000 1.031 664 N CA 1.361 54.375 53.050 -0.059 0.000 0.852 664 N CB 0.040 38.492 38.487 -0.058 0.000 1.018 664 N HN 0.082 nan 8.380 nan 0.000 0.423 665 E N -0.700 119.393 120.200 -0.178 0.000 2.118 665 E HA -0.194 4.159 4.350 0.004 0.000 0.195 665 E C 1.820 178.354 176.600 -0.109 0.000 0.992 665 E CA 0.937 57.220 56.400 -0.196 0.000 0.804 665 E CB -0.416 29.056 29.700 -0.380 0.000 0.741 665 E HN 0.570 nan 8.360 nan 0.000 0.458 666 Y N 1.024 121.253 120.300 -0.118 0.000 2.163 666 Y HA -0.142 4.411 4.550 0.004 0.000 0.288 666 Y C 2.631 178.513 175.900 -0.031 0.000 1.136 666 Y CA 1.517 59.587 58.100 -0.051 0.000 1.147 666 Y CB -0.099 38.339 38.460 -0.037 0.000 0.987 666 Y HN -0.039 nan 8.280 nan 0.000 0.509 667 R N -1.064 119.508 120.500 0.120 0.000 2.075 667 R HA -0.145 4.197 4.340 0.004 0.000 0.232 667 R C 2.364 178.681 176.300 0.027 0.000 1.126 667 R CA 1.626 57.765 56.100 0.064 0.000 0.963 667 R CB -0.747 29.578 30.300 0.042 0.000 0.858 667 R HN 0.543 nan 8.270 nan 0.000 0.435 668 C N -1.403 117.901 119.300 0.007 0.000 2.590 668 C HA 0.320 4.783 4.460 0.004 0.000 0.272 668 C C 2.049 177.031 174.990 -0.014 0.000 1.338 668 C CA -0.277 58.742 59.018 0.003 0.000 1.746 668 C CB -0.083 27.666 27.740 0.015 0.000 2.020 668 C HN 0.343 nan 8.230 nan 0.000 0.531 669 R N -0.109 120.363 120.500 -0.047 0.000 2.469 669 R HA 0.326 4.668 4.340 0.004 0.000 0.250 669 R C 1.555 177.790 176.300 -0.107 0.000 0.909 669 R CA 0.944 56.998 56.100 -0.076 0.000 1.050 669 R CB 0.429 30.664 30.300 -0.108 0.000 1.256 669 R HN 0.646 nan 8.270 nan 0.000 0.550 670 G N -0.189 108.543 108.800 -0.114 0.000 2.157 670 G HA2 -0.149 3.814 3.960 0.004 0.000 0.239 670 G HA3 -0.149 3.814 3.960 0.004 0.000 0.239 670 G C 0.150 174.872 174.900 -0.297 0.000 0.982 670 G CA -0.024 44.999 45.100 -0.128 0.000 0.650 670 G HN 0.812 nan 8.290 nan 0.000 0.527 671 G N -2.322 106.159 108.800 -0.530 0.000 2.324 671 G HA2 0.539 4.501 3.960 0.004 0.000 0.293 671 G HA3 0.539 4.501 3.960 0.004 0.000 0.293 671 G C -0.925 173.582 174.900 -0.655 0.000 1.297 671 G CA 0.472 44.971 45.100 -1.002 0.000 0.853 671 G HN 1.867 nan 8.290 nan 0.000 0.535 672 C N 2.179 121.175 119.300 -0.508 0.000 3.140 672 C HA 0.601 5.063 4.460 0.004 0.000 0.374 672 C C -2.564 172.318 174.990 -0.180 0.000 1.055 672 C CA -1.046 57.837 59.018 -0.224 0.000 1.315 672 C CB 0.685 28.354 27.740 -0.119 0.000 1.732 672 C HN 0.704 nan 8.230 nan 0.000 0.532 673 P HA 0.373 nan 4.420 nan 0.000 0.264 673 P C -0.546 176.635 177.300 -0.198 0.000 1.193 673 P CA 0.707 63.379 63.100 -0.713 0.000 0.763 673 P CB 1.054 32.137 31.700 -1.029 0.000 0.810 674 A N 2.647 125.431 122.820 -0.060 0.000 2.455 674 A HA 0.414 4.737 4.320 0.004 0.000 0.300 674 A C -0.997 176.643 177.584 0.093 0.000 1.040 674 A CA -0.565 51.537 52.037 0.108 0.000 0.697 674 A CB 1.287 20.492 19.000 0.342 0.000 1.265 674 A HN 0.458 nan 8.150 nan 0.000 0.407 675 D N 2.010 122.453 120.400 0.072 0.000 2.443 675 D HA 0.137 4.780 4.640 0.004 0.000 0.221 675 D C 0.762 177.191 176.300 0.215 0.000 1.097 675 D CA -0.501 53.574 54.000 0.126 0.000 0.865 675 D CB 0.382 41.213 40.800 0.052 0.000 1.034 675 D HN 0.596 nan 8.370 nan 0.000 0.511 676 W N 3.952 125.291 121.300 0.065 0.000 2.321 676 W HA -0.257 4.406 4.660 0.004 0.000 0.306 676 W C 1.696 178.252 176.519 0.062 0.000 1.217 676 W CA 1.169 58.542 57.345 0.047 0.000 1.257 676 W CB 0.046 29.513 29.460 0.011 0.000 1.145 676 W HN 0.315 nan 8.180 nan 0.000 0.509 677 V N -0.476 119.740 119.914 0.503 0.000 2.392 677 V HA -0.322 3.800 4.120 0.004 0.000 0.249 677 V C 1.575 177.785 176.094 0.193 0.000 1.059 677 V CA 2.120 64.657 62.300 0.396 0.000 1.051 677 V CB -0.940 31.120 31.823 0.394 0.000 0.658 677 V HN 0.313 nan 8.190 nan 0.000 0.455 678 W N -1.322 119.973 121.300 -0.008 0.000 2.588 678 W HA 0.207 4.869 4.660 0.004 0.000 0.277 678 W C 2.223 178.646 176.519 -0.161 0.000 1.221 678 W CA 0.027 57.334 57.345 -0.062 0.000 1.355 678 W CB -0.146 29.296 29.460 -0.030 0.000 1.083 678 W HN 0.061 nan 8.180 nan 0.000 0.581 679 I N 0.116 120.671 120.570 -0.024 0.000 2.226 679 I HA -0.130 4.043 4.170 0.004 0.000 0.245 679 I C 0.727 176.656 176.117 -0.314 0.000 1.100 679 I CA 0.921 62.076 61.300 -0.242 0.000 1.374 679 I CB -1.701 36.085 38.000 -0.357 0.000 1.057 679 I HN -0.411 nan 8.210 nan 0.000 0.413 680 V N 3.869 123.504 119.914 -0.466 0.000 2.529 680 V HA 0.038 4.160 4.120 0.004 0.000 0.292 680 V C -1.884 174.029 176.094 -0.302 0.000 1.028 680 V CA -0.962 61.045 62.300 -0.488 0.000 1.074 680 V CB -0.086 31.203 31.823 -0.889 0.000 0.958 680 V HN 0.144 nan 8.190 nan 0.000 0.481 681 P HA 0.103 nan 4.420 nan 0.000 0.267 681 P C -1.828 175.332 177.300 -0.233 0.000 1.200 681 P CA -1.078 61.887 63.100 -0.224 0.000 0.772 681 P CB 0.035 31.601 31.700 -0.223 0.000 0.855 682 P HA -0.025 nan 4.420 nan 0.000 0.239 682 P C -0.042 177.138 177.300 -0.200 0.000 1.184 682 P CA 1.171 64.147 63.100 -0.207 0.000 0.760 682 P CB -0.061 31.513 31.700 -0.210 0.000 0.884 683 M N -5.068 114.375 119.600 -0.261 0.000 2.520 683 M HA 0.496 4.979 4.480 0.004 0.000 0.283 683 M C -0.391 175.768 176.300 -0.236 0.000 1.237 683 M CA -0.641 54.516 55.300 -0.238 0.000 0.885 683 M CB 1.882 34.320 32.600 -0.270 0.000 1.727 683 M HN -0.362 nan 8.290 nan 0.000 0.468 684 S N 0.590 116.211 115.700 -0.133 0.000 3.581 684 S HA -0.186 4.286 4.470 0.004 0.000 0.354 684 S C 1.132 175.682 174.600 -0.083 0.000 1.059 684 S CA 0.916 59.077 58.200 -0.064 0.000 1.060 684 S CB -1.984 61.243 63.200 0.045 0.000 0.908 684 S HN 1.236 nan 8.310 nan 0.000 0.475 685 G N 2.410 111.134 108.800 -0.126 0.000 2.719 685 G HA2 -0.366 3.596 3.960 0.004 0.000 0.219 685 G HA3 -0.366 3.596 3.960 0.004 0.000 0.219 685 G C 1.474 176.238 174.900 -0.227 0.000 1.234 685 G CA 1.707 46.739 45.100 -0.113 0.000 0.788 685 G HN 1.334 nan 8.290 nan 0.000 0.619 686 S N 0.786 116.088 115.700 -0.664 0.000 2.555 686 S HA 0.026 4.498 4.470 0.004 0.000 0.230 686 S C 2.104 176.691 174.600 -0.023 0.000 0.978 686 S CA 1.019 58.745 58.200 -0.789 0.000 0.934 686 S CB -0.434 62.048 63.200 -1.196 0.000 0.766 686 S HN 0.789 nan 8.310 nan 0.000 0.533 687 I N 0.652 121.237 120.570 0.025 0.000 3.812 687 I HA 0.236 4.408 4.170 0.004 0.000 0.320 687 I C 0.314 176.569 176.117 0.229 0.000 1.276 687 I CA -0.254 61.133 61.300 0.146 0.000 1.164 687 I CB -0.656 37.427 38.000 0.139 0.000 1.009 687 I HN 0.219 nan 8.210 nan 0.000 0.431 688 T N -1.593 113.091 114.554 0.216 0.000 2.855 688 T HA 0.448 4.801 4.350 0.004 0.000 0.281 688 T C -1.516 173.364 174.700 0.300 0.000 1.007 688 T CA -1.970 60.270 62.100 0.234 0.000 1.009 688 T CB 1.824 70.780 68.868 0.146 0.000 0.983 688 T HN -0.090 nan 8.240 nan 0.000 0.455 689 P HA -0.132 nan 4.420 nan 0.000 0.219 689 P C 1.800 179.308 177.300 0.346 0.000 1.146 689 P CA 1.139 64.435 63.100 0.327 0.000 0.808 689 P CB -0.338 31.494 31.700 0.219 0.000 0.779 690 V N -3.603 116.459 119.914 0.246 0.000 2.490 690 V HA -0.219 3.904 4.120 0.004 0.000 0.250 690 V C 2.398 178.570 176.094 0.131 0.000 1.061 690 V CA 1.384 63.788 62.300 0.174 0.000 1.064 690 V CB -2.290 29.555 31.823 0.036 0.000 0.670 690 V HN -0.099 nan 8.190 nan 0.000 0.461 691 F N 1.744 121.673 119.950 -0.036 0.000 2.126 691 F HA -0.170 4.359 4.527 0.003 0.000 0.299 691 F C 2.522 178.430 175.800 0.181 0.000 1.096 691 F CA 2.287 60.277 58.000 -0.017 0.000 1.255 691 F CB -0.299 38.580 39.000 -0.202 0.000 0.997 691 F HN 0.262 nan 8.300 nan 0.000 0.479 692 H N -1.079 118.316 119.070 0.543 0.000 2.547 692 H HA 0.064 4.622 4.556 0.004 0.000 0.266 692 H C 0.395 175.964 175.328 0.401 0.000 0.988 692 H CA 0.314 56.632 56.048 0.449 0.000 1.147 692 H CB -0.191 29.811 29.762 0.399 0.000 1.365 692 H HN 0.252 nan 8.280 nan 0.000 0.589 693 Q N 2.039 122.109 119.800 0.450 0.000 2.331 693 Q HA 0.135 4.478 4.340 0.004 0.000 0.257 693 Q C -0.533 175.701 176.000 0.390 0.000 0.957 693 Q CA -0.327 55.697 55.803 0.368 0.000 0.923 693 Q CB 0.699 29.618 28.738 0.302 0.000 1.212 693 Q HN 0.233 nan 8.270 nan 0.000 0.443 694 E N 3.569 123.948 120.200 0.299 0.000 2.383 694 E HA 0.271 4.623 4.350 0.004 0.000 0.264 694 E C -0.454 176.283 176.600 0.229 0.000 1.050 694 E CA 0.253 56.790 56.400 0.229 0.000 0.896 694 E CB 0.830 30.653 29.700 0.205 0.000 0.982 694 E HN 0.611 nan 8.360 nan 0.000 0.424 695 M N 2.165 121.903 119.600 0.229 0.000 2.593 695 M HA 0.431 4.913 4.480 0.004 0.000 0.290 695 M C -1.107 175.313 176.300 0.200 0.000 1.244 695 M CA -0.728 54.725 55.300 0.255 0.000 0.857 695 M CB 1.802 34.602 32.600 0.334 0.000 1.738 695 M HN 0.232 nan 8.290 nan 0.000 0.461 696 L N 1.528 122.880 121.223 0.215 0.000 2.333 696 L HA 0.518 4.861 4.340 0.004 0.000 0.280 696 L C -0.709 176.215 176.870 0.091 0.000 1.004 696 L CA -0.428 54.533 54.840 0.201 0.000 0.820 696 L CB 1.823 44.071 42.059 0.314 0.000 1.247 696 L HN 0.718 nan 8.230 nan 0.000 0.416 697 N N 2.931 121.689 118.700 0.096 0.000 2.408 697 N HA 0.578 5.320 4.740 0.004 0.000 0.280 697 N C -1.771 173.797 175.510 0.096 0.000 1.002 697 N CA -0.406 52.633 53.050 -0.018 0.000 0.907 697 N CB 1.364 39.869 38.487 0.031 0.000 1.161 697 N HN 0.478 nan 8.380 nan 0.000 0.488 698 Y N -0.170 120.143 120.300 0.022 0.000 2.624 698 Y HA 0.442 4.994 4.550 0.004 0.000 0.334 698 Y C -1.326 174.567 175.900 -0.011 0.000 1.155 698 Y CA -1.345 56.761 58.100 0.011 0.000 1.046 698 Y CB 0.737 39.216 38.460 0.032 0.000 1.316 698 Y HN 0.231 nan 8.280 nan 0.000 0.457 699 R N 2.539 123.150 120.500 0.184 0.000 2.207 699 R HA 0.648 4.990 4.340 0.004 0.000 0.334 699 R C -1.217 175.141 176.300 0.097 0.000 1.013 699 R CA -0.488 55.657 56.100 0.076 0.000 0.858 699 R CB 0.886 31.201 30.300 0.024 0.000 1.094 699 R HN 0.637 nan 8.270 nan 0.000 0.457 700 L N 1.855 123.115 121.223 0.062 0.000 2.330 700 L HA 0.569 4.912 4.340 0.004 0.000 0.271 700 L C 0.418 177.287 176.870 -0.001 0.000 1.013 700 L CA -0.909 53.961 54.840 0.049 0.000 0.816 700 L CB 2.176 44.269 42.059 0.057 0.000 1.287 700 L HN 0.630 nan 8.230 nan 0.000 0.435 701 T N -1.211 113.348 114.554 0.009 0.000 2.918 701 T HA 0.595 4.947 4.350 0.004 0.000 0.286 701 T C -2.648 172.076 174.700 0.040 0.000 1.026 701 T CA -2.211 59.885 62.100 -0.006 0.000 1.031 701 T CB 1.598 70.470 68.868 0.005 0.000 1.046 701 T HN 0.208 nan 8.240 nan 0.000 0.479 702 P HA 0.321 nan 4.420 nan 0.000 0.268 702 P C -0.535 176.658 177.300 -0.177 0.000 1.208 702 P CA -0.202 62.839 63.100 -0.099 0.000 0.777 702 P CB 0.457 32.081 31.700 -0.128 0.000 0.875 703 S N 0.218 115.765 115.700 -0.256 0.000 2.607 703 S HA 0.657 5.129 4.470 0.004 0.000 0.273 703 S C -1.354 173.011 174.600 -0.392 0.000 1.148 703 S CA -0.840 57.194 58.200 -0.277 0.000 0.833 703 S CB 0.785 63.902 63.200 -0.139 0.000 1.130 703 S HN 0.143 nan 8.310 nan 0.000 0.470 704 F N 1.264 121.141 119.950 -0.121 0.000 2.420 704 F HA 0.617 5.147 4.527 0.004 0.000 0.342 704 F C 0.754 176.459 175.800 -0.159 0.000 1.113 704 F CA -0.299 57.632 58.000 -0.115 0.000 1.059 704 F CB 1.466 40.372 39.000 -0.158 0.000 1.128 704 F HN 0.505 nan 8.300 nan 0.000 0.475 705 E N 2.328 122.570 120.200 0.069 0.000 2.336 705 E HA 0.287 4.639 4.350 0.004 0.000 0.267 705 E C -1.187 175.415 176.600 0.003 0.000 0.906 705 E CA -0.865 55.496 56.400 -0.066 0.000 0.781 705 E CB 2.086 31.770 29.700 -0.028 0.000 1.261 705 E HN 0.527 nan 8.360 nan 0.000 0.436 706 Y N 0.840 121.148 120.300 0.014 0.000 2.314 706 Y HA 0.141 4.694 4.550 0.004 0.000 0.334 706 Y C 1.061 176.948 175.900 -0.022 0.000 1.266 706 Y CA -0.297 57.799 58.100 -0.007 0.000 1.391 706 Y CB 1.073 39.518 38.460 -0.025 0.000 1.306 706 Y HN 0.313 nan 8.280 nan 0.000 0.558 707 Q N 1.916 121.798 119.800 0.137 0.000 2.462 707 Q HA 0.520 4.863 4.340 0.004 0.000 0.285 707 Q C -3.091 172.857 176.000 -0.086 0.000 1.035 707 Q CA -2.340 53.471 55.803 0.014 0.000 0.799 707 Q CB 2.079 30.815 28.738 -0.004 0.000 1.452 707 Q HN 0.312 nan 8.270 nan 0.000 0.404 708 P HA 0.091 nan 4.420 nan 0.000 0.271 708 P C -0.746 176.307 177.300 -0.411 0.000 1.218 708 P CA -0.110 62.848 63.100 -0.236 0.000 0.780 708 P CB 0.511 32.096 31.700 -0.191 0.000 0.901 709 D N 3.420 123.447 120.400 -0.622 0.000 2.488 709 D HA -0.028 4.615 4.640 0.004 0.000 0.238 709 D C -0.964 174.681 176.300 -1.092 0.000 1.138 709 D CA -0.707 52.615 54.000 -1.130 0.000 0.873 709 D CB 0.568 40.184 40.800 -1.974 0.000 1.183 709 D HN 0.307 nan 8.370 nan 0.000 0.458 710 P HA -0.145 nan 4.420 nan 0.000 0.220 710 P C 1.379 178.141 177.300 -0.896 0.000 1.148 710 P CA 1.116 63.621 63.100 -0.992 0.000 0.803 710 P CB -0.146 30.727 31.700 -1.378 0.000 0.782 711 W N 0.385 121.206 121.300 -0.798 0.000 2.611 711 W HA 0.067 4.730 4.660 0.004 0.000 0.251 711 W C 1.274 177.784 176.519 -0.014 0.000 1.265 711 W CA 0.345 57.524 57.345 -0.277 0.000 1.295 711 W CB -2.023 27.458 29.460 0.035 0.000 1.129 711 W HN -0.154 nan 8.180 nan 0.000 0.630 712 N N 0.278 118.832 118.700 -0.242 0.000 2.415 712 N HA -0.042 4.700 4.740 0.004 0.000 0.176 712 N C 1.575 177.062 175.510 -0.039 0.000 1.042 712 N CA 2.029 55.032 53.050 -0.077 0.000 0.902 712 N CB -0.222 38.145 38.487 -0.199 0.000 0.986 712 N HN 0.480 nan 8.380 nan 0.000 0.447 713 T N -3.772 110.726 114.554 -0.093 0.000 2.959 713 T HA 0.067 4.420 4.350 0.004 0.000 0.254 713 T C 0.600 175.306 174.700 0.012 0.000 1.003 713 T CA -0.206 61.867 62.100 -0.045 0.000 0.950 713 T CB -0.194 68.617 68.868 -0.094 0.000 1.090 713 T HN 0.049 nan 8.240 nan 0.000 0.503 714 H N 1.825 120.837 119.070 -0.096 0.000 2.964 714 H HA 0.396 4.954 4.556 0.004 0.000 0.328 714 H C -0.498 174.792 175.328 -0.063 0.000 1.030 714 H CA -0.168 55.812 56.048 -0.115 0.000 1.445 714 H CB 0.425 30.083 29.762 -0.174 0.000 1.449 714 H HN 0.054 nan 8.280 nan 0.000 0.581 715 V N 7.434 126.982 119.914 -0.609 0.000 2.353 715 V HA 0.007 4.129 4.120 0.004 0.000 0.264 715 V C -0.231 175.456 176.094 -0.678 0.000 1.049 715 V CA -0.450 61.609 62.300 -0.400 0.000 0.896 715 V CB -0.611 31.069 31.823 -0.238 0.000 1.025 715 V HN 0.725 nan 8.190 nan 0.000 0.475 716 W N 4.803 125.914 121.300 -0.316 0.000 2.216 716 W HA 0.289 4.951 4.660 0.004 0.000 0.326 716 W C 1.305 177.770 176.519 -0.090 0.000 1.319 716 W CA -0.340 56.921 57.345 -0.140 0.000 1.213 716 W CB 0.608 30.097 29.460 0.050 0.000 1.171 716 W HN 0.478 nan 8.180 nan 0.000 0.557 717 K N 2.318 122.827 120.400 0.181 0.000 2.334 717 K HA 0.332 4.654 4.320 0.004 0.000 0.195 717 K C 0.866 177.549 176.600 0.137 0.000 1.045 717 K CA 0.543 56.894 56.287 0.107 0.000 1.004 717 K CB 0.381 32.910 32.500 0.048 0.000 0.837 717 K HN 0.724 nan 8.250 nan 0.000 0.510 718 G N 0.000 108.931 108.800 0.218 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.187 45.100 0.144 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925